diff --git a/src/pymatlib/core/models.py b/src/pymatlib/core/models.py
index 6f3e60503f58daf78916d695694d52b28a4ebaf6..fd759e237e69ade28056ccc025a8dcd06f0ed727 100644
--- a/src/pymatlib/core/models.py
+++ b/src/pymatlib/core/models.py
@@ -127,28 +127,93 @@ def thermal_diffusivity_by_heat_conductivity(
def specific_enthalpy_sensible(
- temperature: Union[float, sp.Symbol],
+ T: Union[float, sp.Symbol],
+ temperature_array: np.ndarray,
heat_capacity: Union[float, MaterialProperty]) \
-> MaterialProperty:
+ """
+ Calculate specific enthalpy array using heat capacity only.
+ h(T_i) = h(T_(i-1)) + c_p(T_i)*(T_i - T_(i-1))
+ """
+ print("Entering specific_enthalpy_sensible")
+ # Validate temperature array is sorted
+ if not np.all(temperature_array[:-1] <= temperature_array[1:]):
+ raise ValueError("Temperature array must be sorted in ascending order for correct enthalpy calculation.")
+ # print(temperature_array)
+ print(temperature_array.shape)
+ # Initialize enthalpy array
+ enthalpy_array = np.zeros_like(temperature_array)
+ # Calculate initial enthalpy at the first temperature
+ T_0 = temperature_array[0]
+ cp_0 = heat_capacity.evalf(T, T_0)
+ print(T_0, cp_0)
- heat_capacity_expr, sub_assignments \
- = _prepare_material_expressions(heat_capacity)
+ # Calculate enthalpy at first temperature point
+ enthalpy_array[0] = cp_0 * T_0
- specific_enthalpy_expr = temperature * heat_capacity_expr
- return MaterialProperty(specific_enthalpy_expr, sub_assignments)
+ # Iterate through temperature points to calculate enthalpy incrementally
+ for i in range(1, len(temperature_array)):
+ T_i = temperature_array[i]
+ T_prev = temperature_array[i-1]
+ # Evaluate material properties at current temperature
+ cp_i = heat_capacity.evalf(T, T_i)
-def specific_enthalpy_with_latent_heat(
- temperature: Union[float, sp.Symbol],
- heat_capacity: Union[float, MaterialProperty],
- latent_heat: Union[float, MaterialProperty]) \
- -> MaterialProperty:
+ # Calculate enthalpy increment
+ sensible_heat = cp_i * (T_i - T_prev)
- (heat_capacity_expr, latent_heat_expr), sub_assignments \
- = _prepare_material_expressions(heat_capacity, latent_heat)
+ # Update enthalpy
+ enthalpy_array[i] = enthalpy_array[i-1] + sensible_heat
- specific_enthalpy_expr = temperature * heat_capacity_expr + latent_heat_expr
- return MaterialProperty(specific_enthalpy_expr, sub_assignments)
+ from pymatlib.core.interpolators import interpolate_property
+ return interpolate_property(T, temperature_array, enthalpy_array)
+
+
+def specific_enthalpy_with_latent_heat(
+ T: Union[float, sp.Symbol],
+ temperature_array: np.ndarray,
+ heat_capacity: MaterialProperty,
+ latent_heat: MaterialProperty) -> MaterialProperty:
+ """
+ Calculate specific enthalpy array using heat capacity and latent heat.
+ h(T_i) = h(T_(i-1)) + c_p(T_i)*(T_i - T_(i-1)) + [L(T_i) - L(T_(i-1))]
+ """
+ print("Entering specific_enthalpy_with_latent_heat")
+ # Validate temperature array is sorted
+ if not np.all(temperature_array[:-1] <= temperature_array[1:]):
+ raise ValueError("Temperature array must be sorted in ascending order for correct enthalpy calculation.")
+ # print(temperature_array)
+ print(temperature_array.shape)
+ # Initialize enthalpy array
+ enthalpy_array = np.zeros_like(temperature_array)
+ # Calculate initial enthalpy at the first temperature
+ T_0 = temperature_array[0]
+ cp_0 = heat_capacity.evalf(T, T_0)
+ L_0 = latent_heat.evalf(T, T_0)
+ print(T_0, cp_0, L_0)
+
+ # Calculate enthalpy at first temperature point
+ enthalpy_array[0] = cp_0 * T_0 + L_0
+
+ # Iterate through temperature points to calculate enthalpy incrementally
+ for i in range(1, len(temperature_array)):
+ T_i = temperature_array[i]
+ T_prev = temperature_array[i-1]
+
+ # Evaluate material properties at current temperature
+ cp_i = heat_capacity.evalf(T, T_i)
+ L_i = latent_heat.evalf(T, T_i)
+ L_prev = latent_heat.evalf(T, T_prev)
+
+ # Calculate enthalpy increment
+ sensible_heat = cp_i * (T_i - T_prev)
+ latent_heat_change = L_i - L_prev
+
+ # Update enthalpy
+ enthalpy_array[i] = enthalpy_array[i-1] + sensible_heat + latent_heat_change
+
+ from pymatlib.core.interpolators import interpolate_property
+ return interpolate_property(T, temperature_array, enthalpy_array)
def energy_density(
diff --git a/src/pymatlib/core/yaml_parser.py b/src/pymatlib/core/yaml_parser.py
index dccaa12a742b7da99f6c0ecab52d86fddf520e37..6f18b2b8c7569de98d608c03f553bdf196849014 100644
--- a/src/pymatlib/core/yaml_parser.py
+++ b/src/pymatlib/core/yaml_parser.py
@@ -70,7 +70,7 @@ class MaterialConfigParser:
self.base_dir = Path(yaml_path).parent
self.config: Dict[str, Any] = self._load_yaml()
self._validate_config()
- self._process_temperature_range(self.config['temperature_range'])
+ self.temperature_array = self._process_temperature_range(self.config['temperature_range'])
def _load_yaml(self) -> Dict[str, Any]:
"""Load and parse YAML file.
@@ -193,8 +193,10 @@ class MaterialConfigParser:
temperature_array = self._process_float_step(start, end, step)
else:
temperature_array = self._process_int_step(start, end, int(step))
- self.temperature_array = temperature_array # Store the temperature array
- # print(self.temperature_array)
+ # Ensure temperature array is in ascending order
+ if not np.all(np.diff(temperature_array) >= 0):
+ print("Flipping temperature array")
+ temperature_array = np.flip(temperature_array)
return temperature_array
except ValueError as e:
raise ValueError(f"Invalid temperature array definition \n -> {e}")
@@ -237,7 +239,6 @@ class MaterialConfigParser:
'dynamic_viscosity', 'kinematic_viscosity', 'thermal_diffusivity',
'surface_tension'}
NON_NEGATIVE_PROPERTIES = {'latent_heat_of_fusion', 'latent_heat_of_vaporization', 'energy_density',}
- # 'energy_density_solidus', 'energy_density_liquidus'}
# Property-specific range constraints
PROPERTY_RANGES = {
@@ -845,8 +846,8 @@ class MaterialConfigParser:
if prop_name == 'energy_density' and isinstance(T, sp.Symbol):
self._handle_energy_density(alloy, material_property, T)
- @staticmethod
- def _get_computation_methods(alloy: Alloy, T: Union[float, sp.Symbol]):
+ # @staticmethod
+ def _get_computation_methods(self, alloy: Alloy, T: Union[float, sp.Symbol]):
"""
Get the computation methods for various properties of the alloy.
Args:
@@ -874,10 +875,12 @@ class MaterialConfigParser:
'specific_enthalpy': {
'default': lambda: specific_enthalpy_sensible(
T,
+ self.temperature_array,
alloy.heat_capacity
),
'latent_heat_based': lambda: specific_enthalpy_with_latent_heat(
T,
+ self.temperature_array,
alloy.heat_capacity,
alloy.latent_heat_of_fusion
)
@@ -974,5 +977,5 @@ def create_alloy_from_yaml(yaml_path: Union[str, Path], T: Union[float, sp.Symbo
"""
parser = MaterialConfigParser(yaml_path)
alloy = parser.create_alloy(T)
- temp_array = parser.temperature_array
- return alloy, temp_array
+ temperature_array = parser.temperature_array
+ return alloy, temperature_array
diff --git a/src/pymatlib/data/alloys/SS304L/304L_Erstarrungsdaten_edited.xlsx b/src/pymatlib/data/alloys/SS304L/304L_Erstarrungsdaten_edited.xlsx
index ede7ba8d4a1b3d31f6466c020b4eb1747cdc1bd2..d5e3b4fb7b10d59dc4447801a1f47c9aa6827b54 100644
Binary files a/src/pymatlib/data/alloys/SS304L/304L_Erstarrungsdaten_edited.xlsx and b/src/pymatlib/data/alloys/SS304L/304L_Erstarrungsdaten_edited.xlsx differ
diff --git a/src/pymatlib/data/alloys/SS304L/SS304L.yaml b/src/pymatlib/data/alloys/SS304L/SS304L.yaml
index 19bb2124f4d67cf18427080b518748acc6848a78..d417e8a9f1ee737c9397044923c3bc6876e0d23b 100644
--- a/src/pymatlib/data/alloys/SS304L/SS304L.yaml
+++ b/src/pymatlib/data/alloys/SS304L/SS304L.yaml
@@ -173,35 +173,35 @@ properties:
thermal_expansion_coefficient: 16.3e-6
specific_enthalpy:
- file: ./304L_Erstarrungsdaten_edited.xlsx
- temp_col: T (K)
- prop_col: Enthalpy (J/kg)
+ compute: default
+ #OR
+ # compute: latent_heat_based
+ # latent_heat_of_fusion:
+ # file: ./304L_Erstarrungsdaten_edited.xlsx
+ # temp_col: T (K)
+ # prop_col: Latent heat (J/Kg)
+ #OR
latent_heat_of_fusion:
- file: ./304L_Erstarrungsdaten_edited.xlsx
- temp_col: T (K)
- prop_col: Latent heat (J/Kg)
- #OR
- # latent_heat_of_fusion:
- # key: [solidus_temperature, liquidus_temperature]
- # val: [171401, 0]
+ key: [solidus_temperature, liquidus_temperature]
+ val: [0, 171401]
- # heat_conductivity:
+ # heat_conductivity:
# key: [1200, 1800, 2200, 2400] # temperature values
# val: [25, 30, 33, 35] # corresponding heat_conductivity values
- # heat_capacity:
+ # heat_capacity:
# key: [solidus_temperature, liquidus_temperature]
# val: [600, 800]
- #OR
- # heat_capacity:
+ #OR
+ # heat_capacity:
# key: (1000, 200) # generates equidistant values starting 1000 with an increment of 200 until the length of val
# [1000, 1200, 1400, 1600, 1800, 2000, 2200, 2400, 2600, 2800, 3000, 3200]
# val: [580, 590, 600, 600, 600, 610, 620, 630, 660, 700, 750, 750]
- #OR
- # heat_capacity:
+ #OR
+ # heat_capacity:
# key: [1000, 1200, 1400, 1600, ...]
# val: [580, 590, 600, 600, 600, 610, 620, 630, 660, 700, 750, 780, 789, 799, 800, 800, 800, ...]
#OR