diff --git a/apps/tutorials/codegen/01_CodegenHeatEquation.cpp b/apps/tutorials/codegen/01_CodegenHeatEquation.cpp
index 8f425ca008f8b4609977b50573943ef5d2c53d56..5c01652116a6fd3b58b81c60270a267139293a3e 100644
--- a/apps/tutorials/codegen/01_CodegenHeatEquation.cpp
+++ b/apps/tutorials/codegen/01_CodegenHeatEquation.cpp
@@ -158,12 +158,24 @@ int main(int argc, char** argv)
<< AfterFunction([blocks, uFieldId, uTmpFieldId]() { swapFields(*blocks, uFieldId, uTmpFieldId); },
"Swap");
- auto vtkWriter = field::createVTKOutput< ScalarField, float >( uFieldId, *blocks, "temperature", uint_c(200), uint_c(0) );
+ auto vtkOutput = vtk::createVTKOutput_BlockData(*blocks, "vtk", 200, 0, false, "vtk_out",
+ "simulation_step", false, true, true, false, 0);
+
+ auto tempWriter =
+ make_shared< field::VTKWriter< ScalarField > >(uFieldId, "temperature");
+ vtkOutput->addCellDataWriter(tempWriter);
+
+ auto kappaWriter =
+ make_shared< field::VTKWriter< ScalarField > >(kappa_outFieldId, "kappa");
+ vtkOutput->addCellDataWriter(kappaWriter);
+
+ /*auto vtkWriter = field::createVTKOutput< ScalarField, float >( uFieldId, *blocks, "temperature", uint_c(200), uint_c(0) );
vtkWriter();
timeloop.addFuncAfterTimeStep(vtkWriter, "VTK");
auto vtkWriter1 = field::createVTKOutput< ScalarField, float >( kappa_outFieldId, *blocks, "kappa", uint_c(200), uint_c(0) );
- vtkWriter1();
- timeloop.addFuncAfterTimeStep(vtkWriter1, "VTK1");
+ vtkWriter1();*/
+
+ timeloop.addFuncAfterTimeStep(vtk::writeFiles(vtkOutput), "VTK Output");
timeloop.run();
diff --git a/apps/tutorials/codegen/HeatEquationKernel.py b/apps/tutorials/codegen/HeatEquationKernel.py
index 9ca54bcf9a7d2dcb6809ae92f6c7743c435f4182..29e27b01c10f51a353f76e63bc6d46e13e40fe57 100644
--- a/apps/tutorials/codegen/HeatEquationKernel.py
+++ b/apps/tutorials/codegen/HeatEquationKernel.py
@@ -5,10 +5,8 @@ import pystencils as ps
from pystencils_walberla import CodeGeneration, generate_sweep
from src.materials.alloys import Ti6Al4V
from src.materials.models import thermal_diffusivity_by_heat_conductivity
-from pystencils.types.quick import *
-from pystencils.sympyextensions.typed_sympy import DynamicType, CastFunc
-from src.materials.typedefs import type_mapping
from src.materials.assignment_converter import assignment_converter
+
with CodeGeneration() as ctx:
data_type = "float64" if ctx.double_accuracy else "float32"
@@ -23,10 +21,16 @@ with CodeGeneration() as ctx:
heat_pde_discretized = discretize(heat_pde)
heat_pde_discretized = heat_pde_discretized.args[1] + heat_pde_discretized.args[0].simplify()
Ti6Al4V = Ti6Al4V.create_Ti6Al4V(u.center())
+
+ # Convert assignments to pystencils format
subexp, subs = assignment_converter(Ti6Al4V.assignments.items())
- thermal_diffusivity_expr = thermal_diffusivity_by_heat_conductivity(Ti6Al4V.heat_conductivity, Ti6Al4V.density, Ti6Al4V.heat_capacity)
- subexp.append(ps.Assignment(thermal_diffusivity, thermal_diffusivity_expr))
+ if Ti6Al4V.thermal_diffusivity is not None:
+ subexp.append(ps.Assignment(thermal_diffusivity, Ti6Al4V.thermal_diffusivity))
+ else:
+ thermal_diffusivity_expr = thermal_diffusivity_by_heat_conductivity(Ti6Al4V.heat_conductivity, Ti6Al4V.density, Ti6Al4V.heat_capacity)
+ subexp.append(ps.Assignment(thermal_diffusivity, thermal_diffusivity_expr))
+
ac = ps.AssignmentCollection(
subexpressions=subexp,
main_assignments=[
diff --git a/src/materials/alloys/Alloy.py b/src/materials/alloys/Alloy.py
index 14940d9a8de0b6039da5c466f0b128042470ea56..dd404aa72dfa3b328073a59b4c9e1fe6479ae162 100644
--- a/src/materials/alloys/Alloy.py
+++ b/src/materials/alloys/Alloy.py
@@ -1,3 +1,4 @@
+from typing import List
import numpy as np
from dataclasses import dataclass, field
from src.materials.elements import Element, Ti, Al, V
@@ -5,35 +6,54 @@ from src.materials.elements import interpolate_atomic_number, interpolate_atomic
from src.materials.typedefs import ValueTypes, AssignmentType, PropertyTypes
-# Alloy Base Class
+# Base class for alloys, storing elemental composition and physical properties
@dataclass
class Alloy:
- elements: list[Element]
- composition: ValueTypes
+ elements: List[Element]
+ composition: ValueTypes # List of fractions summing to 1.0
temperature_solidus: float
temperature_liquidus: float
+ # Properties to be calculated post-init based on composition
atomic_number: float = field(init=False)
atomic_mass: float = field(init=False)
temperature_boil: float = field(init=False)
- latent_heat_of_fusion: PropertyTypes = None
- latent_heat_of_vaporization: PropertyTypes = None
+ # Optional properties with default values
+
density: PropertyTypes = None
- thermal_expansion_coefficient: PropertyTypes = None
+
heat_capacity: PropertyTypes = None
+ heat_capacity_solidus: PropertyTypes = None
+ heat_capacity_liquidus: PropertyTypes = None
+
heat_conductivity: PropertyTypes = None
+ heat_conductivity_solidus: PropertyTypes = None
+ heat_conductivity_liquidus: PropertyTypes = None
+
+ latent_heat: PropertyTypes = None
+ latent_heat_of_fusion: PropertyTypes = None
+ latent_heat_of_vaporization: PropertyTypes = None
+
thermal_diffusivity: PropertyTypes = None
+ thermal_diffusivity_solidus: PropertyTypes = None
+ thermal_diffusivity_liquidus: PropertyTypes = None
+
+ thermal_expansion_coefficient: PropertyTypes = None
+ # Dictionary for storing calculated assignments
assignments: AssignmentType = field(default_factory=dict, init=False)
+ # Calculate the solidification interval based on solidus and liquidus temperatures
def solidification_interval(self) -> [float, float]:
return [self.temperature_solidus, self.temperature_liquidus]
+ # Initialize properties based on elemental composition
def __post_init__(self):
+ # Ensure the composition sums to 1, allowing for floating-point precision issues
# if sum(self.composition) != 1.:
# raise ValueError("The sum of the composition array has to be 1 got", sum(self.composition))
- if not np.isclose(sum(self.composition), 1.0, atol=1e-8):
+ if not np.isclose(sum(self.composition), 1.0, atol=1e-12):
raise ValueError("The sum of the composition array must be 1, got", sum(self.composition))
self.atomic_number = interpolate_atomic_number(self.elements, self.composition)
diff --git a/src/materials/alloys/SS316L/SS316L.py b/src/materials/alloys/SS316L/SS316L.py
new file mode 100644
index 0000000000000000000000000000000000000000..bc2cf2a10c655bd9048b8c356ac05341397122a1
--- /dev/null
+++ b/src/materials/alloys/SS316L/SS316L.py
@@ -0,0 +1,83 @@
+from pathlib import Path
+import numpy as np
+import sympy as sp
+from src.materials.alloys.Alloy import Alloy
+from src.materials.elements import Fe, Cr, Mn, Ni
+from src.materials.interpolators import interpolate_equidistant, interpolate_lookup
+from src.materials.models import density_by_thermal_expansion, thermal_diffusivity_by_heat_conductivity
+from src.materials.typedefs import VariableTypes
+from src.materials.data_handler.data_handler import read_data
+
+def create_SS316L(T: VariableTypes) -> Alloy:
+ """
+ Creates an Alloy instance for SS316L stainless steel with specific properties.
+
+ Args:
+ T (VariableTypes): Temperature as a symbolic variable or numeric value.
+
+ Returns:
+ Alloy: Initialized SS316L alloy with physical properties.
+ """
+ # Define the alloy with specific elemental composition and phase transition temperatures
+ SS316L = Alloy(
+ elements=[Fe, Cr, Mn, Ni],
+ composition=[0.708, 0.192, 0.018, 0.082], # Composition: 70.8% Fe, 19.2% Cr, 1.8% Mn, 8.2% Ni
+ temperature_solidus=1683.68, # Solidus temperature in Kelvin (1683.68 K)
+ temperature_liquidus=1710.26 # Liquidus temperature in Kelvin (1710.26 K)
+ )
+
+ # Determine the base directory
+ base_dir = Path(__file__).parent # Directory of the current file
+
+ # Paths to data files using relative paths
+ density_data_file_path = base_dir / 'density_temperature.txt'
+ heat_capacity_data_file_path = base_dir / 'heat_capacity_temperature.txt'
+ heat_conductivity_data_file_path = base_dir / 'heat_conductivity_temperature.txt'
+
+ # Read temperature and material property data from the files
+ density_temp_array, density_array = read_data(density_data_file_path)
+ heat_capacity_temp_array, heat_capacity_array = read_data(heat_capacity_data_file_path)
+ heat_conductivity_temp_array, heat_conductivity_array = read_data(heat_conductivity_data_file_path)
+
+ # Ensure the data was loaded correctly
+ if not density_temp_array or not density_array or not heat_capacity_temp_array or not heat_capacity_array \
+ or not heat_conductivity_temp_array or not heat_conductivity_array:
+ raise ValueError("Failed to load temperature or material data from the file.")
+
+ # Set the thermal expansion coefficient for SS316L
+ SS316L.thermal_expansion_coefficient = 1.5e-5 # Thermal expansion coefficient in 1/K
+
+ # Perform equidistant interpolation for the density at temperature T
+ density_result, sub_expr_density = interpolate_equidistant(
+ T, SS316L.temperature_solidus, 8, density_array, 'density')
+ # Update the alloy with the interpolated density value
+ SS316L.density = density_result
+ # Store the sub-expressions for symbolic evaluation and further processing
+ SS316L.assignments.update({"density": sub_expr_density})
+
+ # Specific heat capacity (J/(kg·K)) [Source: MatWeb]
+ SS316L.heat_capacity = 500 # Specific heat capacity in J/(kg·K)
+
+ # Thermal conductivity (W/(m·K)) [Source: MatWeb]
+ SS316L.heat_conductivity = interpolate_lookup(
+ T, heat_conductivity_temp_array, heat_conductivity_array) # Thermal conductivity in W/(m·K)
+
+ # Calculate thermal diffusivity from thermal conductivity, density, and heat capacity
+ SS316L.thermal_diffusivity = thermal_diffusivity_by_heat_conductivity(
+ SS316L.heat_conductivity, SS316L.density, SS316L.heat_capacity)
+
+ return SS316L
+
+if __name__ == '__main__':
+ Temp = sp.Symbol('Temp')
+ alloy = create_SS316L(Temp)
+
+ # Check if the sum of the composition is 1
+ if not np.isclose(sum(alloy.composition), 1.0, atol=1e-12):
+ raise ValueError("The sum of the composition array must be 1, got", sum(alloy.composition))
+ else:
+ print("The composition values sum to 1.0")
+
+ # Print the composition of each element in the alloy
+ for i in range(len(alloy.composition)):
+ print(f"Element {alloy.elements[i]}: {alloy.composition[i]}")
diff --git a/src/materials/alloys/SS316L/__init__.py b/src/materials/alloys/SS316L/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391
diff --git a/src/materials/alloys/SS316L/density_temperature.txt b/src/materials/alloys/SS316L/density_temperature.txt
new file mode 100644
index 0000000000000000000000000000000000000000..7adefc7b489f01ddc36e11f87966075299469981
--- /dev/null
+++ b/src/materials/alloys/SS316L/density_temperature.txt
@@ -0,0 +1,299 @@
+temperature density
+3000.0 5.667564404
+2990.0 5.676952519
+2980.0 5.686342789
+2970.0 5.695735083
+2960.0 5.705129266
+2950.0 5.714525204
+2940.0 5.72392276
+2930.0 5.733321798
+2920.0 5.74272218
+2910.0 5.752123768
+2900.0 5.761526422
+2890.0 5.770930002
+2880.0 5.780334366
+2870.0 5.789739372
+2860.0 5.799144876
+2850.0 5.808550735
+2840.0 5.817956803
+2830.0 5.827362933
+2820.0 5.83676898
+2810.0 5.846174794
+2800.0 5.855580226
+2790.0 5.864985128
+2780.0 5.874389347
+2770.0 5.883792732
+2760.0 5.893195129
+2750.0 5.902596387
+2740.0 5.911996349
+2730.0 5.92139486
+2720.0 5.930791763
+2710.0 5.940186901
+2700.0 5.949580115
+2690.0 5.958971247
+2680.0 5.968360134
+2670.0 5.977746618
+2660.0 5.987130534
+2650.0 5.99651172
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+2630.0 6.015265243
+2620.0 6.02463725
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+2600.0 6.043370919
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+1980.0 6.609454294
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+240.0 7.848970716
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+220.0 7.857613028
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+200.0 7.866232725
+190.0 7.870534208
+180.0 7.874830173
+170.0 7.879120669
+160.0 7.883405741
+150.0 7.887685437
+140.0 7.891959803
+130.0 7.896228887
+120.0 7.900492738
+110.0 7.904751403
+100.0 7.90900493
+90.0 7.913253369
+80.0 7.917496768
+70.0 7.921735177
+60.0 7.925968645
+50.0 7.930197222
+40.0 7.93442096
+30.0 7.938639907
diff --git a/src/materials/alloys/SS316L/heat_capacity_temperature.txt b/src/materials/alloys/SS316L/heat_capacity_temperature.txt
new file mode 100644
index 0000000000000000000000000000000000000000..1522c9ed89ce00dbf4d6ad6a7e0f7457ddbb0af7
--- /dev/null
+++ b/src/materials/alloys/SS316L/heat_capacity_temperature.txt
@@ -0,0 +1,222 @@
+temperature specific_heat
+3000.0 0.845
+2990.0 0.845
+2980.0 0.845
+2970.0 0.845
+2960.0 0.845
+2950.0 0.845
+2940.0 0.845
+2930.0 0.845
+2920.0 0.845
+2910.0 0.845
+2900.0 0.84501
+2890.0 0.84501
+2880.0 0.84501
+2870.0 0.84501
+2860.0 0.84501
+2850.0 0.84501
+2840.0 0.84501
+2830.0 0.84501
+2820.0 0.84501
+2810.0 0.845
+2800.0 0.845
+2790.0 0.845
+2780.0 0.845
+2770.0 0.845
+2760.0 0.845
+2750.0 0.845
+2740.0 0.845
+2730.0 0.845
+2720.0 0.845
+2710.0 0.845
+2700.0 0.845
+2690.0 0.845
+2680.0 0.845
+2670.0 0.845
+2660.0 0.845
+2650.0 0.845
+2640.0 0.845
+2630.0 0.845
+2620.0 0.845
+2610.0 0.845
+2600.0 0.84499
+2590.0 0.84499
+2580.0 0.84499
+2570.0 0.84499
+2560.0 0.84499
+2550.0 0.84499
+2540.0 0.84499
+2530.0 0.84499
+2520.0 0.84499
+2510.0 0.84499
+2500.0 0.84499
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diff --git a/src/materials/alloys/SS316L/heat_conductivity_temperature.txt b/src/materials/alloys/SS316L/heat_conductivity_temperature.txt
new file mode 100644
index 0000000000000000000000000000000000000000..b3550349e1a0eba5ac5a2eccc0d04181821dd99d
--- /dev/null
+++ b/src/materials/alloys/SS316L/heat_conductivity_temperature.txt
@@ -0,0 +1,299 @@
+temperature thermal_conductivity
+3000.0 54.72334648
+2990.0 54.57108027
+2980.0 54.41881406
+2970.0 54.26654784
+2960.0 54.11428163
+2950.0 53.96201542
+2940.0 53.8097492
+2930.0 53.65748299
+2920.0 53.50521678
+2910.0 53.35295056
+2900.0 53.20068435
+2890.0 53.04841813
+2880.0 52.89615192
+2870.0 52.74388571
+2860.0 52.59161949
+2850.0 52.43935328
+2840.0 52.28708707
+2830.0 52.13482085
+2820.0 51.98255464
+2810.0 51.83028843
+2800.0 51.67802221
+2790.0 51.525756
+2780.0 51.37348978
+2770.0 51.22122357
+2760.0 51.06895736
+2750.0 50.91669114
+2740.0 50.76442493
+2730.0 50.61215872
+2720.0 50.4598925
+2710.0 50.30762629
+2700.0 50.15536008
+2690.0 50.00309386
+2680.0 49.85082765
+2670.0 49.69856143
+2660.0 49.54629522
+2650.0 49.39402901
+2640.0 49.24176279
+2630.0 49.08949658
+2620.0 48.93723037
+2610.0 48.78496415
+2600.0 48.63269794
+2590.0 48.48043173
+2580.0 48.32816551
+2570.0 48.1758993
+2560.0 48.02363308
+2550.0 47.87136687
+2540.0 47.71910066
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+2510.0 47.26230202
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+2370.0 45.13057503
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+2320.0 44.36924396
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+2300.0 44.06471153
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+2280.0 43.7601791
+2270.0 43.60791289
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+2250.0 43.30338046
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+2230.0 42.99884803
+2220.0 42.84658182
+2210.0 42.69431561
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+2190.0 42.38978318
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+2140.0 41.62845211
+2130.0 41.4761859
+2120.0 41.32391968
+2110.0 41.17165347
+2100.0 41.01938726
+2090.0 40.86712104
+2080.0 40.71485483
+2070.0 40.56258862
+2060.0 40.4103224
+2050.0 40.25805619
+2040.0 40.10578998
+2030.0 39.95352376
+2020.0 39.80125755
+2010.0 39.64899133
+2000.0 39.49672512
+1990.0 39.34445891
+1980.0 39.19219269
+1970.0 39.03992648
+1960.0 38.88766027
+1950.0 38.73539405
+1940.0 38.58312784
+1930.0 38.43086163
+1920.0 38.27859541
+1910.0 38.1263292
+1900.0 37.97406298
+1890.0 37.82179677
+1880.0 37.66953056
+1870.0 37.51726434
+1860.0 37.36499813
+1850.0 37.21273192
+1840.0 37.0604657
+1830.0 36.90819949
+1820.0 36.75593327
+1810.0 36.60366706
+1800.0 36.45140085
+1790.0 36.29913463
+1780.0 36.14686842
+1770.0 35.99460221
+1760.0 35.84233599
+1750.0 35.69006978
+1740.0 35.53780357
+1730.0 35.38553735
+1720.0 35.23327114
+1710.0 35.08100492
+1700.0 34.92873871
+1690.0 34.7764725
+1680.0 34.62420628
+1670.0 34.47194007
+1660.0 34.31967386
+1650.0 34.16740764
+1640.0 34.01514143
+1630.0 33.86287522
+1620.0 33.710609
+1610.0 33.55834279
+1600.0 33.40607657
+1590.0 33.25381036
+1580.0 33.10154415
+1570.0 32.94927793
+1560.0 32.79701172
+1550.0 32.64474551
+1540.0 32.49247929
+1530.0 32.34021308
+1520.0 32.18794687
+1510.0 32.03568065
+1500.0 31.88341444
+1490.0 31.73114822
+1480.0 31.57888201
+1470.0 31.4266158
+1460.0 31.27434958
+1450.0 32.56807438
+1440.0 33.21226612
+1430.0 33.9112371
+1420.0 33.98623511
+1410.0 33.86916582
+1400.0 33.68767847
+1390.0 33.48563596
+1380.0 33.28257534
+1370.0 33.08442323
+1360.0 32.89134414
+1350.0 32.70289252
+1340.0 32.51888227
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+1320.0 32.16280676
+1310.0 31.99055184
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+1020.0 28.00833817
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+880.0 26.23170973
+870.0 26.10480769
+860.0 25.97790565
+850.0 25.85100362
+840.0 25.72410158
+830.0 25.59719954
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+810.0 25.34339547
+800.0 25.21649345
+790.0 25.08959141
+780.0 24.96268938
+770.0 24.83578734
+760.0 24.7088853
+750.0 24.58198326
+740.0 24.45508122
+730.0 24.32817919
+720.0 24.20127715
+710.0 24.07437511
+700.0 23.94747307
+690.0 23.82057104
+680.0 23.693669
+670.0 23.56676696
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+650.0 23.31296289
+640.0 23.18606085
+630.0 23.05915881
+620.0 22.93225677
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+600.0 22.6784527
+590.0 22.55155066
+580.0 22.42464862
+570.0 22.29774658
+560.0 22.17084455
+550.0 22.04394251
+540.0 21.91704047
+530.0 21.79013843
+520.0 21.6632364
+510.0 21.53633436
+500.0 21.40943232
+490.0 21.28253028
+480.0 21.15562825
+470.0 21.02872621
+460.0 20.90182417
+450.0 20.77492213
+440.0 20.64802009
+430.0 20.52111806
+420.0 20.39421602
+410.0 20.26731398
+400.0 20.14041194
+390.0 20.01350991
+380.0 19.88660787
+370.0 19.75970583
+360.0 19.63280379
+350.0 19.50590176
+340.0 19.37899972
+330.0 19.25209768
+320.0 19.12519564
+310.0 18.9982936
+300.0 18.87139157
+290.0 18.74448953
+280.0 18.61758749
+270.0 18.49068545
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+180.0 17.34856711
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+150.0 16.967861
+140.0 16.84095896
+130.0 16.71405693
+120.0 16.58715489
+110.0 16.46025285
+100.0 16.33335081
+90.0 16.20644878
+80.0 16.07954674
+70.0 15.9526447
+60.0 15.82574266
+50.0 15.69884062
+40.0 15.57193859
+30.0 15.44503655
diff --git a/src/materials/alloys/Ti6Al4V.py b/src/materials/alloys/Ti6Al4V.py
index d07e1f1182013bb7606488df0a7ed5ae23564b25..6de8dcd042688c18bd52f5548737f83f83311a2e 100644
--- a/src/materials/alloys/Ti6Al4V.py
+++ b/src/materials/alloys/Ti6Al4V.py
@@ -1,56 +1,85 @@
+import numpy as np
import sympy as sp
from src.materials.alloys.Alloy import Alloy
-from src.materials.elements import Ti, Al, V
from src.materials.constants import Constants
-from src.materials import interpolators
-from src.materials import models
+from src.materials.elements import Ti, Al, V
+from src.materials.interpolators import interpolate_equidistant, interpolate_lookup
+from src.materials.models import density_by_thermal_expansion, thermal_diffusivity_by_heat_conductivity
from src.materials.typedefs import VariableTypes
def create_Ti6Al4V(T: VariableTypes) -> Alloy:
- # 90% Ti, 6% Al, 4% V
+ """
+ Creates an Alloy instance for Ti6Al4V with specific properties.
+
+ Args:
+ T (VariableTypes): Temperature as a symbolic variable or numeric value.
+
+ Returns:
+ Alloy: Initialized Ti6Al4V alloy with physical properties.
+ """
+ # Define alloy with specific elemental composition and phase transition temperatures
Ti6Al4V = Alloy(
elements=[Ti, Al, V],
- composition=[0.90, 0.06, 0.04],
- temperature_solidus=1878.0,
- temperature_liquidus=1928.0
+ composition=[0.90, 0.06, 0.04], # 90% Ti, 6% Al, 4% V
+ temperature_solidus=1878.0, # Temperature solidus in Kelvin
+ temperature_liquidus=1928.0 # Temperature liquidus in Kelvin
)
- Ti6Al4V.latent_heat_of_fusion = 290000.0 # m²/s²
- Ti6Al4V.thermal_expansion_coefficient = 10e-6 # /K Ref[6]
-
- # ---------- density ----------
-
- '''Ti6Al4V.density = 4430.0 # kg/m³ Ref [5]
+ # Set properties specific to Ti6Al4V
+ # Thermal expansion coefficient (1/K) [Source: MatWeb]
+ Ti6Al4V.thermal_expansion_coefficient = 8.6e-6 # 1/K
- Ti6Al4V.density = models.density_by_thermal_expansion(
- T, Constants.temperature_room, 4430, Ti6Al4V.thermal_expansion_coefficient)'''
+ # Define density using models and interpolations for different temperature ranges
+ # Density (kg/m³) [Source: MatWeb]
+ Ti6Al4V.density = 4430.0 # kg/m³
# Using interpolate_equidistant for density
- density_result, sub_expr_density = interpolators.interpolate_equidistant(
- T, 1878, 8, [4236.3, 4234.9, 4233.6, 4232.3, 4230.9, 4229.7, 4227.0], 'density')
+ T_array = np.linspace(Ti6Al4V.temperature_solidus, Ti6Al4V.temperature_liquidus, 7)
+ # density_array = [4236.3, 4234.9, 4233.6, 4232.3, 4230.9, 4229.7, 4227.0]
+ density_array = [density_by_thermal_expansion(
+ T_i, Constants.temperature_room, 4430, Ti6Al4V.thermal_expansion_coefficient) for T_i in T_array]
+ # Perform equidistant interpolation for the density at temperature T
+ density_result, sub_expr_density = interpolate_equidistant(
+ T, Ti6Al4V.temperature_solidus, 8, density_array, 'density')
+ # Update the alloy with the interpolated density value
Ti6Al4V.density = density_result
+ # Store the sub-expressions for symbolic evaluation and further processing
Ti6Al4V.assignments.update({"density": sub_expr_density})
- # Using interpolate_lookup for density
- '''Ti6Al4V.density = interpolators.interpolate_lookup(
- T, Ti6Al4V.solidification_interval(), [4236.3, 4227.])
+ # Specific heat capacity (J/(kg·K)) [Source: MatWeb]
+ Ti6Al4V.heat_capacity = 526 # J/(kg·K)
- Ti6Al4V.density = interpolators.interpolate_lookup(
- T, [1878.0, 1884.2, 1894.7, 1905.3, 1915.8, 1926.3, 1928.0],
- [4236.3, 4234.9, 4233.6, 4232.3, 4230.9, 4229.7, 4227.0])'''
+ # Specific heat capacity at solidus temperature (J/(kg·K)) [Source: MatWeb]
+ Ti6Al4V.heat_capacity_solidus = 520 # J/(kg·K)
- # ---------- heat_capacity ----------
+ # Specific heat capacity at liquidus temperature (J/(kg·K)) [Source: MatWeb]
+ Ti6Al4V.heat_capacity_liquidus = 540 # J/(kg·K)
- Ti6Al4V.heat_capacity = 526
+ # Thermal conductivity (W/(m·K)) [Source: MatWeb]
+ Ti6Al4V.heat_conductivity = interpolate_lookup(
+ T, Ti6Al4V.solidification_interval(), [6.7, 32.0]) # W/(m·K)
- # ---------- heat_conductivity ----------
+ # Thermal conductivity at solidus temperature (W/(m·K)) [Source: MatWeb]
+ Ti6Al4V.heat_conductivity_solidus = 16.5 # W/(m·K)
- Ti6Al4V.heat_conductivity = 25
+ # Thermal conductivity at liquidus temperature (W/(m·K)) [Source: MatWeb]
+ Ti6Al4V.heat_conductivity_liquidus = 18.0 # W/(m·K)
- # ---------- thermal_diffusivity ----------
+ # Latent heat of fusion (J/kg) [Source: MatWeb]
+ Ti6Al4V.latent_heat_of_fusion = 290000.0 # J/kg
- Ti6Al4V.thermal_diffusivity = models.thermal_diffusivity_by_heat_conductivity(
+ # Latent heat of vaporization (J/kg) [Source: MatWeb]
+ Ti6Al4V.latent_heat_of_vaporization = 8.86e6 # J/kg
+
+ # Thermal diffusivity at solidus temperature (m²/s) [Source: MatWeb]
+ Ti6Al4V.thermal_diffusivity_solidus = 4.1e-6 # m²/s
+
+ # Thermal diffusivity at liquidus temperature (m²/s) [Source: MatWeb]
+ Ti6Al4V.thermal_diffusivity_liquidus = 4.3e-6 # m²/s
+
+ # Calculate thermal diffusivity from conductivity, density, and heat capacity
+ Ti6Al4V.thermal_diffusivity = thermal_diffusivity_by_heat_conductivity(
Ti6Al4V.heat_conductivity, Ti6Al4V.density, Ti6Al4V.heat_capacity)
return Ti6Al4V
@@ -60,23 +89,28 @@ if __name__ == '__main__':
Temp = sp.Symbol('Temp')
alloy = create_Ti6Al4V(Temp)
- print("Testing Ti6Al4V with symbolic temperature:")
- print('Ti6Al4V Properties:')
+ print("Ti-6Al-4V Alloy Properties:")
+ print(f"Density: {alloy.density}")
+ print(f"Heat Conductivity: {alloy.heat_conductivity}")
+ print(f"Thermal Diffusivity: {alloy.thermal_diffusivity}")
+
+ # Testing Ti6Al4V with symbolic temperature
+ print("\nTesting Ti6Al4V with symbolic temperature:")
for field in vars(alloy):
print(f"{field} = {alloy.__getattribute__(field)}")
# Test interpolate_equidistant
print("\nTesting interpolate_equidistant:")
test_temp = 1850.0 # Example temperature value
- result, _ = interpolators.interpolate_equidistant(
+ result, _ = interpolate_equidistant(
test_temp, 1820, 20.0, [700, 800, 900, 1000, 1100, 1200], 'heat_capacity')
print(f"Interpolated heat capacity at T={test_temp} using interpolate_equidistant: {result}")
- _, assignments = interpolators.interpolate_equidistant(
+ _, assignments = interpolate_equidistant(
Temp, 1820, 20.0, [700, 800, 900, 1000, 1100, 1200], 'heat_capacity')
print(f"Assignments: {assignments}")
- result_density, _ = interpolators.interpolate_equidistant(
+ result_density, _ = interpolate_equidistant(
test_temp, 1878, 8, [4236.3, 4234.9, 4233.6, 4232.3, 4230.9, 4229.7, 4227.0], 'density')
print(f"Interpolated density at T={test_temp} using interpolate_equidistant: {result_density}")
@@ -84,7 +118,7 @@ if __name__ == '__main__':
print("\nTesting interpolate_lookup:")
test_T_array = [1878.0, 1884.2, 1894.7, 1905.3, 1915.8, 1926.3, 1928.0]
test_v_array = [4236.3, 4234.9, 4233.6, 4232.3, 4230.9, 4229.7, 4227.0]
- result_lookup = interpolators.interpolate_lookup(
+ result_lookup = interpolate_lookup(
Temp, test_T_array, test_v_array)
print(f"Interpolated value using interpolate_lookup: {result_lookup}")
@@ -92,12 +126,11 @@ if __name__ == '__main__':
heat_conductivity = 500 # Example value for testing
density = 5000 # Example value for testing
heat_capacity = 600 # Example value for testing
- thermal_diffusivity = models.thermal_diffusivity_by_heat_conductivity(
+ thermal_diffusivity = thermal_diffusivity_by_heat_conductivity(
heat_conductivity, density, heat_capacity)
print(f"Calculated thermal diffusivity: {thermal_diffusivity}")
+ # Uncomment below lines if plotting is needed
# sp.plot(alloy.heat_conductivity, (Temp, 1800, 2000))
-
# sp.plot(alloy.density, (Temp, 1800, 2000))
-
# sp.plot(alloy.heat_capacity.subs([(alloy.assignments['heat_capacity'][1][0], alloy.assignments['heat_capacity'][1][1]), (alloy.assignments['heat_capacity'][0][0], alloy.assignments['heat_capacity'][0][1])]), (Temp, 1800, 2000))
diff --git a/src/materials/assignment_converter.py b/src/materials/assignment_converter.py
index 630b681ad495374d4756b7800f1b6c4fc4bed545..f8f0a304f5ee7db4ae5975e29335f210edb5af3b 100644
--- a/src/materials/assignment_converter.py
+++ b/src/materials/assignment_converter.py
@@ -1,10 +1,48 @@
+import numpy as np
import pystencils as ps
from pystencils.types.quick import *
from pystencils.sympyextensions.typed_sympy import CastFunc
-from src.materials.typedefs import type_mapping
+
+
+def type_mapping(type_str: str):
+ """
+ Maps a string representation of a type to a corresponding numpy or pystencils data type.
+
+ Parameters:
+ type_str (str): The string representation of the type (e.g., "double[]", "float[]").
+
+ Returns:
+ Union[np.dtype, Arr]: The corresponding numpy or pystencils data type.
+ - "double[]" maps to Arr(Fp(64)) which represents a 64-bit floating point array.
+ - "float[]" maps to Arr(Fp(32)) which represents a 32-bit floating point array.
+ - Other type strings are mapped to corresponding numpy data types.
+ """
+ if type_str == "double[]":
+ return Arr(Fp(64)) # 64-bit floating point array
+ elif type_str == "float[]":
+ return Arr(Fp(32)) # 32-bit floating point array
+ else:
+ return np.dtype(type_str) # Default to numpy data type
def assignment_converter(assignments_items):
+ """
+ Converts the assignment data from the Alloy class to pystencils-compatible format.
+
+ Parameters:
+ assignments_items (Dict[str, List[Assignment]]): A dictionary where each key is a label (string) and each value is a list of `Assignment` objects.
+ Each `Assignment` object should have the following attributes:
+ - lhs (sp.Symbol): The left-hand side of the assignment, which is a symbolic variable. It should have a `name` and a `type` attribute.
+ - rhs (Union[tuple, sp.Expr]): The right-hand side of the assignment, which can be a tuple or a sympy expression.
+ - lhs_type (str): A string representing the type of the left-hand side, indicating the data type (e.g., "double[]", "float[]").
+
+ Returns:
+ Tuple[List[ps.Assignment], Dict[Assignment, ps.TypedSymbol]]:
+ - A list of `pystencils.Assignment` objects, each representing an assignment in the pystencils format.
+ This list includes assignments where the `rhs` is directly assigned or cast to the appropriate type.
+ - A dictionary mapping each original `Assignment` object to its corresponding `pystencils.TypedSymbol`.
+ The dictionary maps `sp.Symbol` objects to `pystencils.TypedSymbol` instances, allowing for easy retrieval of types and assignments.
+ """
subexp = []
subs = {}
# Iterate over the dictionary items
@@ -16,10 +54,7 @@ def assignment_converter(assignments_items):
data_symbol = ps.TypedSymbol(assignment.lhs.name, ps_type)
if isinstance(ps_type, Arr):
subexp.append(ps.Assignment(data_symbol, assignment.rhs))
- else:
- # this is needed for the sp.floor, we want use it as index but floor returns a double
- subexp.append(
- ps.Assignment(data_symbol, CastFunc(assignment.rhs, ps_type))
- )
+ else: # needed for the sp.floor in interpolate_equidistant to cast it to an int from double
+ subexp.append(ps.Assignment(data_symbol, CastFunc(assignment.rhs, ps_type)))
subs[assignment.lhs] = data_symbol
return subexp, subs
diff --git a/src/materials/constants.py b/src/materials/constants.py
index a1caa883ca6ccca913d92a1ec261d2ec64d1ed8a..c819919155129ba629a05c01d386f326eda2f023 100644
--- a/src/materials/constants.py
+++ b/src/materials/constants.py
@@ -3,6 +3,18 @@ from dataclasses import dataclass
@dataclass
class Constants:
- temperature_room = 298.15 # k
- N_a = 6.022141e23 # /mol
- u = 1.660538e-27 # kg
+ """
+ A dataclass to store fundamental constants.
+
+ Attributes:
+ temperature_room (float): Room temperature in Kelvin.
+ N_a (float): Avogadro's number, the number of constituent particles (usually atoms or molecules) in one mole of a given substance.
+ u (float): Atomic mass unit in kilograms.
+ e (float): Elementary charge, the electric charge carried by a single proton or the magnitude of the electric charge carried by a single electron.
+ speed_of_light (float): Speed of light in vacuum in meters per second.
+ """
+ temperature_room: float = 298.15 # Room temperature in Kelvin
+ N_a: float = 6.022141e23 # Avogadro's number, /mol
+ u: float = 1.660538e-27 # Atomic mass unit, kg
+ e: float = 1.60217657e-19 # Elementary charge, C
+ speed_of_light: float = 0.299792458e9 # Speed of light, m/s
diff --git a/src/materials/data_handler/__init__.py b/src/materials/data_handler/__init__.py
new file mode 100644
index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391
diff --git a/src/materials/data_handler/data_handler.py b/src/materials/data_handler/data_handler.py
new file mode 100644
index 0000000000000000000000000000000000000000..93db0e3bd4cd417c829f327a3a07362477745e92
--- /dev/null
+++ b/src/materials/data_handler/data_handler.py
@@ -0,0 +1,63 @@
+import os
+
+def read_data(file_path):
+ temperatures = []
+ thermal_conductivities = []
+
+ try:
+ with open(file_path, 'r', newline='') as file:
+ for row in file.readlines():
+ columns = row.strip().split()
+ if len(columns) == 2:
+ try:
+ temp = float(columns[0])
+ prop = float(columns[1])
+ temperatures.append(temp)
+ thermal_conductivities.append(prop)
+ except ValueError:
+ print(f"Warning: Skipping row with invalid data (cannot convert to float): {row}")
+ else:
+ print(f"Warning: Skipping row with missing or extra columns: {row}")
+
+ # Check if we have any valid data
+ if not temperatures or len(temperatures) != len(thermal_conductivities):
+ print(f"Error: The file {file_path} does not contain valid data with matching columns.")
+ return [], []
+
+ return temperatures, thermal_conductivities
+ except FileNotFoundError:
+ print(f"Error: The file {file_path} does not exist.")
+ return [], []
+ except IOError as e:
+ print(f"An I/O error occurred: {e}")
+ return [], []
+ except Exception as e:
+ print(f"An unexpected error occurred: {e}")
+ return [], []
+
+def print_results(file_path, temperatures, thermal_conductivities):
+ print(f"Testing: {os.path.basename(file_path).replace('.txt', '').replace('_', ' ').title()}")
+ print(f"File Path: {file_path}")
+ print()
+ print(f"Temperature: {temperatures}")
+ print(f"Thermal Conductivity: {thermal_conductivities}")
+ print("-" * 40)
+
+def run_tests():
+ # Define test cases
+ test_cases = [
+ {"name": "Normal Case", "file_path": "/local/ca00xebo/repos/walberla/src/materials/data_handler/test_data_normal.txt"},
+ {"name": "Missing Columns", "file_path": "/local/ca00xebo/repos/walberla/src/materials/data_handler/test_data_missing_columns.txt"},
+ {"name": "Mismatched Columns", "file_path": "/local/ca00xebo/repos/walberla/src/materials/data_handler/test_data_mismatched_columns.txt"},
+ {"name": "Invalid Data", "file_path": "/local/ca00xebo/repos/walberla/src/materials/data_handler/test_data_invalid_data.txt"},
+ {"name": "Empty File", "file_path": "/local/ca00xebo/repos/walberla/src/materials/data_handler/test_data_empty.txt"},
+ {"name": "File with Only Header", "file_path": "/local/ca00xebo/repos/walberla/src/materials/data_handler/test_data_header_only.txt"}
+ ]
+
+ for case in test_cases:
+ print(f"Running test: {case['name']}")
+ temp, prop = read_data(case['file_path'])
+ print_results(case['file_path'], temp, prop)
+
+if __name__ == "__main__":
+ run_tests()
\ No newline at end of file
diff --git a/src/materials/data_handler/test_data_empty.txt b/src/materials/data_handler/test_data_empty.txt
new file mode 100644
index 0000000000000000000000000000000000000000..e69de29bb2d1d6434b8b29ae775ad8c2e48c5391
diff --git a/src/materials/data_handler/test_data_header_only.txt b/src/materials/data_handler/test_data_header_only.txt
new file mode 100644
index 0000000000000000000000000000000000000000..f3a214150bc4d5fb87db6d7d5723bdfcd71617dc
--- /dev/null
+++ b/src/materials/data_handler/test_data_header_only.txt
@@ -0,0 +1 @@
+Temperature MaterialProperty
diff --git a/src/materials/data_handler/test_data_invalid_data.txt b/src/materials/data_handler/test_data_invalid_data.txt
new file mode 100644
index 0000000000000000000000000000000000000000..74003ea55ea902ee61fadfca415d3149d04ce702
--- /dev/null
+++ b/src/materials/data_handler/test_data_invalid_data.txt
@@ -0,0 +1,3 @@
+3000 54.72334648
+3100 Invalid
+3200 56.34567890
diff --git a/src/materials/data_handler/test_data_mismatched_columns.txt b/src/materials/data_handler/test_data_mismatched_columns.txt
new file mode 100644
index 0000000000000000000000000000000000000000..f6891e09c6eacbe15ea02ebef9fcecfc4cd99de7
--- /dev/null
+++ b/src/materials/data_handler/test_data_mismatched_columns.txt
@@ -0,0 +1,4 @@
+3000 54.72334648 1
+3100 55.23456789
+3200 56.34567890 2 3
+3300 57.45678901
\ No newline at end of file
diff --git a/src/materials/data_handler/test_data_missing_columns.txt b/src/materials/data_handler/test_data_missing_columns.txt
new file mode 100644
index 0000000000000000000000000000000000000000..c27214aa4dcf9b841a9391092c230f47fffb0287
--- /dev/null
+++ b/src/materials/data_handler/test_data_missing_columns.txt
@@ -0,0 +1,3 @@
+3000 54.72334648
+3100
+3200 56.34567890
diff --git a/src/materials/data_handler/test_data_normal.txt b/src/materials/data_handler/test_data_normal.txt
new file mode 100644
index 0000000000000000000000000000000000000000..b6686ad8be685f60de8f53ed5ac1f84c117ac935
--- /dev/null
+++ b/src/materials/data_handler/test_data_normal.txt
@@ -0,0 +1,3 @@
+3000 54.72334648
+3100 55.23456789
+3200 56.34567890
diff --git a/src/materials/elements.py b/src/materials/elements.py
index 17cf2e7c19664c374243911df163cf2fdf075c48..0a6602725d598d14c64e4abab55a0e0846eedbf3 100644
--- a/src/materials/elements.py
+++ b/src/materials/elements.py
@@ -6,6 +6,7 @@ from src.materials.constants import Constants
# Element Data Class
@dataclass
class Element:
+ name: str
atomic_number: float
atomic_mass: float
temperature_melt: float
@@ -14,52 +15,137 @@ class Element:
latent_heat_of_vaporization: float
+# NIST: National Institute of Standards and Technology
+# RSC: Royal Society of Chemistry
+# CRC: CRC Handbook of Chemistry and Physics
+
Ti = Element(
- atomic_number=22,
- atomic_mass=47.867*Constants.u,
- temperature_melt=1941,
- temperature_boil=3533,
- latent_heat_of_fusion=18700,
- latent_heat_of_vaporization=427000
+ name="Titanium",
+ atomic_number=22, # Atomic number = 22 / Source: Periodic Table
+ atomic_mass=47.867 * Constants.u, # Atomic mass = 47.867 u / Source: NIST
+ temperature_melt=1941, # Melting temperature = 1941 K / Source: RSC
+ temperature_boil=3533, # Boiling temperature = 3533 K / Source: RSC
+ latent_heat_of_fusion=18700, # Latent heat of fusion = 18700 J/kg / Source: CRC
+ latent_heat_of_vaporization=427000 # Latent heat of vaporization = 427000 J/kg / Source: CRC
)
-
Al = Element(
- atomic_number=13,
- atomic_mass=26.9815384*Constants.u,
- temperature_melt=933.35,
- temperature_boil=2743,
- latent_heat_of_fusion=10700,
- latent_heat_of_vaporization=284000
+ name="Aluminium",
+ atomic_number=13, # Atomic number = 13 / Source: Periodic Table
+ atomic_mass=26.9815384 * Constants.u, # Atomic mass = 26.9815384 u / Source: NIST
+ temperature_melt=933.35, # Melting temperature = 933.35 K / Source: RSC
+ temperature_boil=2743, # Boiling temperature = 2743 K / Source: RSC
+ latent_heat_of_fusion=10700, # Latent heat of fusion = 10700 J/kg / Source: CRC
+ latent_heat_of_vaporization=284000 # Latent heat of vaporization = 284000 J/kg / Source: CRC
)
-
V = Element(
- atomic_number=23,
- atomic_mass=50.9415*Constants.u,
- temperature_melt=2183,
- temperature_boil=3680,
- latent_heat_of_fusion=21500,
- latent_heat_of_vaporization=444000
+ name="Vanadium",
+ atomic_number=23, # Atomic number = 23 / Source: Periodic Table
+ atomic_mass=50.9415 * Constants.u, # Atomic mass = 50.9415 u / Source: NIST
+ temperature_melt=2183, # Melting temperature = 2183 K / Source: RSC
+ temperature_boil=3680, # Boiling temperature = 3680 K / Source: RSC
+ latent_heat_of_fusion=21500, # Latent heat of fusion = 21500 J/kg / Source: CRC
+ latent_heat_of_vaporization=444000 # Latent heat of vaporization = 444000 J/kg / Source: CRC
+)
+
+Fe = Element(
+ name="Iron",
+ atomic_number=26, # Atomic number = 26 / Source: Periodic Table
+ atomic_mass=55.845 * Constants.u, # Atomic mass = 55.845 u / Source: NIST
+ temperature_melt=1811, # Melting temperature = 1811 K / Source: RSC
+ temperature_boil=3134, # Boiling temperature = 3134 K / Source: RSC
+ latent_heat_of_fusion=13800, # Latent heat of fusion = 13800 J/kg / Source: CRC
+ latent_heat_of_vaporization=340000 # Latent heat of vaporization = 340000 J/kg / Source: CRC
+)
+
+Cr = Element(
+ name="Chromium",
+ atomic_number=24, # Atomic number = 24 / Source: Periodic Table
+ atomic_mass=51.9961 * Constants.u, # Atomic mass = 51.9961 u / Source: NIST
+ temperature_melt=2180, # Melting temperature = 2180 K / Source: RSC
+ temperature_boil=2944, # Boiling temperature = 2944 K / Source: RSC
+ latent_heat_of_fusion=16500, # Latent heat of fusion = 16500 J/kg / Source: CRC
+ latent_heat_of_vaporization=344000 # Latent heat of vaporization = 344000 J/kg / Source: CRC
+)
+
+Mn = Element(
+ name="Manganese",
+ atomic_number=25, # Atomic number = 25 / Source: Periodic Table
+ atomic_mass=54.938045 * Constants.u, # Atomic mass = 54.938045 u / Source: NIST
+ temperature_melt=1519, # Melting temperature = 1519 K / Source: RSC
+ temperature_boil=2334, # Boiling temperature = 2334 K / Source: RSC
+ latent_heat_of_fusion=12500, # Latent heat of fusion = 12500 J/kg / Source: CRC
+ latent_heat_of_vaporization=220000 # Latent heat of vaporization = 220000 J/kg / Source: CRC
+)
+
+Ni = Element(
+ name="Nickel",
+ atomic_number=28, # Atomic number = 28 / Source: Periodic Table
+ atomic_mass=58.6934 * Constants.u, # Atomic mass = 58.6934 u / Source: NIST
+ temperature_melt=1728, # Melting temperature = 1728 K / Source: RSC
+ temperature_boil=3186, # Boiling temperature = 3186 K / Source: RSC
+ latent_heat_of_fusion=17200, # Latent heat of fusion = 17200 J/kg / Source: CRC
+ latent_heat_of_vaporization=377000 # Latent heat of vaporization = 377000 J/kg / Source: CRC
)
def interpolate(values, composition) -> float:
+ """
+ Interpolates a property based on its values and composition.
+
+ Args:
+ values (list): List of property values.
+ composition (list): List of composition percentages.
+
+ Returns:
+ float: Interpolated property value.
+ """
c = np.asarray(composition)
v = np.asarray(values)
return float(np.sum(c * v))
def interpolate_atomic_number(elements, composition) -> float:
+ """
+ Interpolates the atomic number based on the elements and their composition.
+
+ Args:
+ elements (list[Element]): List of elements.
+ composition (list[float]): List of composition percentages.
+
+ Returns:
+ float: Interpolated atomic number.
+ """
values = [element.atomic_number for element in elements]
return interpolate(values, composition)
def interpolate_temperature_boil(elements, composition) -> float:
+ """
+ Interpolates the boiling temperature based on the elements and their composition.
+
+ Args:
+ elements (list[Element]): List of elements.
+ composition (list[float]): List of composition percentages.
+
+ Returns:
+ float: Interpolated boiling temperature.
+ """
values = [element.temperature_boil for element in elements]
return interpolate(values, composition)
def interpolate_atomic_mass(elements, composition) -> float:
+ """
+ Interpolates the atomic mass based on the elements and their composition.
+
+ Args:
+ elements (list[Element]): List of elements.
+ composition (list[float]): List of composition percentages.
+
+ Returns:
+ float: Interpolated atomic mass.
+ """
values = [element.atomic_mass for element in elements]
return interpolate(values, composition)
diff --git a/src/materials/interpolators.py b/src/materials/interpolators.py
index b75ad6707a7a49ac0bbd3a0b36321cb2a1880d35..0ac843113039010756ae415260c6f3cbcc6d93ba 100644
--- a/src/materials/interpolators.py
+++ b/src/materials/interpolators.py
@@ -3,27 +3,39 @@ import sympy as sp
from src.materials.typedefs import Assignment, ValueTypes, PropertyTypes, VariableTypes
-def interpolate_equidistant(T: VariableTypes, T_base: float, T_incr: float, v_array: ValueTypes,
- label: str) -> tuple[sp.Expr, list[Assignment]]:
+def interpolate_equidistant(T: VariableTypes,
+ T_base: float,
+ T_incr: float,
+ v_array: ValueTypes,
+ label: str) -> tuple[PropertyTypes, list[Assignment]]:
+ """
+ Perform equidistant interpolation for symbolic or numeric temperature values.
+
+ :param T: Temperature, either symbolic (sp.Symbol) or numeric (float).
+ :param T_base: Base temperature for the interpolation.
+ :param T_incr: Increment in temperature for each step in the interpolation array.
+ :param v_array: Array of values corresponding to the temperatures.
+ :param label: Label for the symbolic representation.
+ :return: Interpolated value and list of assignments (if symbolic).
+ :raises ValueError: If the temperature type is unsupported.
+ """
if isinstance(T, sp.Symbol):
- data_base = sp.IndexedBase(label, shape=len(v_array))
- # idx = sp.symbols(label + '_idx', integer=True)
- idx = sp.symbols(label + '_idx', cls=sp.Idx)
- pos_dec = sp.Symbol("pos_dec")
+ sym_data = sp.IndexedBase(label, shape=len(v_array))
+ sym_idx = sp.symbols(label + '_idx', cls=sp.Idx)
+ sym_dec = sp.Symbol("pos_dec")
pos = (T - T_base) / T_incr
- pos_int = sp.floor(pos)
- # pos_dec = pos - pos_int # sp.frac(pos) not supported by pystencils yet!
+ pos_dec = pos - sp.floor(pos) # sp.frac(pos) not supported by pystencils yet!
result = sp.Piecewise(
(sp.Float(float(v_array[0])), T < T_base),
(sp.Float(float(v_array[-1])), T >= T_base + (len(v_array) - 1) * T_incr),
- ((1 - pos_dec) * data_base[idx] + pos_dec * data_base[idx + 1], True))
+ ((1 - sym_dec) * sym_data[sym_idx] + sym_dec * sym_data[sym_idx + 1], True))
sub_expressions = [
- Assignment(data_base, tuple(sp.Float(float(v)) for v in v_array), "double[]"),
- Assignment(idx, pos_int, "int"),
- Assignment(pos_dec, pos - pos_int, "double")
+ Assignment(sym_data, tuple(sp.Float(float(v)) for v in v_array), "double[]"),
+ Assignment(sym_idx, pos, "int"),
+ Assignment(sym_dec, pos_dec, "double")
]
return result, sub_expressions
elif isinstance(T, float):
@@ -44,7 +56,16 @@ def interpolate_equidistant(T: VariableTypes, T_base: float, T_incr: float, v_ar
def interpolate_lookup(T: VariableTypes, T_array: ValueTypes, v_array: ValueTypes) -> PropertyTypes:
- if len(T_array) != len(v_array): # Check if T_array and v_array have the same length
+ """
+ Perform lookup interpolation for symbolic or numeric temperature values.
+
+ :param T: Temperature, either symbolic (sp.Symbol) or numeric (float).
+ :param T_array: Array of temperature values.
+ :param v_array: Array of values corresponding to the temperatures.
+ :return: Interpolated value.
+ :raises ValueError: If the input arrays are of different lengths or the temperature type is unsupported.
+ """
+ if len(T_array) != len(v_array):
raise ValueError("T_array and v_array must have the same length")
# assert len(T_array) == len(v_array), "T_array and v_array must have the same length"
@@ -57,7 +78,7 @@ def interpolate_lookup(T: VariableTypes, T_array: ValueTypes, v_array: ValueType
(v_array[-1], T >= T_array[-1])]
for i in range(len(T_array) - 1):
interp_expr = (
- v_array[i] + (v_array[i + 1] - v_array[i]) / (T_array[i + 1] - T_array[i]) * (T - T_array[i]))
+ v_array[i] + (v_array[i + 1] - v_array[i]) / (T_array[i + 1] - T_array[i]) * (T - T_array[i]))
conditions.append(
(interp_expr, sp.And(T >= T_array[i], T < T_array[i + 1]) if i + 1 < len(T_array) - 1 else True))
return sp.Piecewise(*conditions)
@@ -67,6 +88,7 @@ def interpolate_lookup(T: VariableTypes, T_array: ValueTypes, v_array: ValueType
if __name__ == '__main__':
+ # Example usage and consistency tests for the interpolation functions
Temp = sp.Symbol('Temp')
density_temp_array1 = np.array([200.0, 300.0, 400.0, 500.0, 600.0])
density_v_array1 = np.array([50.0, 40.0, 30.0, 20.0, 10.0])
diff --git a/src/materials/models.py b/src/materials/models.py
index fb6908013a5101ecda23a93cb93fb69cad1b288a..d642945e52ba5371a2388fb5480a1df3d9782266 100644
--- a/src/materials/models.py
+++ b/src/materials/models.py
@@ -9,12 +9,19 @@ def density_by_thermal_expansion(
thermal_expansion_coefficient: PropertyTypes) \
-> PropertyTypes:
"""
- Calculate density based on thermal expansion: rho_0 / (1 + tec * (T - T_0))
+ Calculate density based on thermal expansion using the formula:
+ rho(T) = rho_0 / (1 + tec * (T - T_0))^3
- :param T: Temperature value.
- :param base_temperature: Reference temperature.
- :param base_density: Density at reference temperature.
- :param thermal_expansion_coefficient: Thermal expansion coefficient.
+ Where:
+ - rho(T) is the density at temperature T.
+ - rho_0 is the density at the base temperature T_0.
+ - tec is the thermal expansion coefficient.
+
+ :param T: Temperature value. Can be a numeric value (float) or a symbolic expression (sp.Symbol).
+ :param base_temperature: Reference temperature at which the base density is given, as a float.
+ :param base_density: Density at the reference temperature, as a float.
+ :param thermal_expansion_coefficient: Thermal expansion coefficient. Can be a numeric value (float) or a symbolic expression (sp.Expr).
+ :return: Density at temperature T. Returns a float if all inputs are numeric; otherwise, returns a sympy expression.
"""
return base_density / (1 + thermal_expansion_coefficient * (T - base_temperature)) ** 3
@@ -25,13 +32,22 @@ def thermal_diffusivity_by_heat_conductivity(
heat_capacity: PropertyTypes) \
-> PropertyTypes:
"""
- Calculate thermal diffusivity: k(T) / (rho(T) * c_p(T))
+ Calculate thermal diffusivity using the formula:
+ alpha(T) = k(T) / (rho(T) * c_p(T))
+
+ Where:
+ - alpha(T) is the thermal diffusivity at temperature T.
+ - k(T) is the thermal conductivity at temperature T.
+ - rho(T) is the density at temperature T.
+ - c_p(T) is the specific heat capacity at temperature T.
- :param heat_conductivity: Thermal conductivity.
- :param density: Density.
- :param heat_capacity: Specific heat capacity.
+ :param heat_conductivity: Thermal conductivity. Can be a numeric value (float) or a symbolic expression (sp.Expr).
+ :param density: Density. Can be a numeric value (float) or a symbolic expression (sp.Expr).
+ :param heat_capacity: Specific heat capacity. Can be a numeric value (float) or a symbolic expression (sp.Expr).
+ :return: Thermal diffusivity. Returns a float if all inputs are numeric; otherwise, returns a sympy expression.
"""
result = heat_conductivity / (density * heat_capacity)
- if isinstance(heat_conductivity, sp.Expr) or isinstance(density, sp.Expr) or isinstance(heat_capacity, sp.Expr):
- result = sp.simplify(result)
+ # Optional: Simplify the result if any input is an expression (sp.Expr)
+ # if isinstance(heat_conductivity, sp.Expr) or isinstance(density, sp.Expr) or isinstance(heat_capacity, sp.Expr):
+ # result = sp.simplify(result)
return result
diff --git a/src/materials/typedefs.py b/src/materials/typedefs.py
index 47f086164aec463886d16ba2dbc1e359b68384ee..3c84889263f2f025fa9f93791b802b6f688701a8 100644
--- a/src/materials/typedefs.py
+++ b/src/materials/typedefs.py
@@ -1,30 +1,52 @@
+"""
+typedefs.py
+
+This module defines custom types and type aliases used throughout the materials module, enhancing
+code readability and consistency. It includes data structures for assignments and mappings
+between symbolic types and data types used in computations.
+
+Classes:
+ Assignment: A dataclass representing an assignment operation with a left-hand side (lhs),
+ right-hand side (rhs), and the type of the lhs.
+
+Type Aliases:
+ ValueTypes: A type alias for numerical data types, which can be either numpy arrays or lists of floats.
+ PropertyTypes: A type alias for properties that can be either constant floats or sympy expressions.
+ VariableTypes: A type alias for variables that can be either floats or sympy symbols.
+ AssignmentType: A type alias for a dictionary where keys are strings representing labels and values are lists of
+ `Assignment` objects associated with those labels.
+
+Functions:
+ type_mapping(type_str: str) -> Union[np.dtype, Arr]:
+ Maps a string representation of a type to a corresponding numpy or pystencils data type.
+"""
+
import numpy as np
import sympy as sp
-from typing import Union
+from typing import Union, Dict, List
from dataclasses import dataclass
-from pystencils.types.quick import *
@dataclass
class Assignment:
+ """
+ Represents an assignment operation within the simulation.
+
+ Attributes:
+ lhs (sp.Symbol): The left-hand side of the assignment, typically a symbolic variable.
+ rhs (Union[tuple, sp.Expr]): The right-hand side of the assignment, which can be a tuple or sympy expression.
+ lhs_type (str): The type of the left-hand side, indicating the data type.
+ """
lhs: sp.Symbol
rhs: Union[tuple, sp.Expr]
lhs_type: str
-ValueTypes = np.ndarray | list[float]
-
-PropertyTypes = Union[float, sp.Expr]
-
-VariableTypes = Union[float, sp.Symbol]
-
-AssignmentType = dict[str, list[Assignment]]
-
+# Type aliases for various data types used in the project
+ValueTypes = Union[np.ndarray, List[float]] # Numerical values can be represented as numpy arrays or lists of floats
+PropertyTypes = Union[float, sp.Expr] # Property values can be either constant floats or sympy expressions
+VariableTypes = Union[float, sp.Symbol] # Variables can be either numerical (floats) or symbolic (sympy symbols)
-def type_mapping(type_str):
- if type_str == "double[]":
- return Arr(Fp(64))
- elif type_str == "float[]":
- return Arr(Fp(32))
- else:
- return np.dtype(type_str)
+# Type alias for a dictionary of assignments
+# Dictionary where keys are labels (strings) and values are lists of `Assignment` objects
+AssignmentType = Dict[str, List[Assignment]]