diff --git a/src/pymatlib/data/element_data.py b/src/pymatlib/data/element_data.py index 889b4e073d493d3bc9b7a6e605d53c6b36c38071..75f035ba733e314e00a210449e8df620dd886635 100644 --- a/src/pymatlib/data/element_data.py +++ b/src/pymatlib/data/element_data.py @@ -5,14 +5,24 @@ from pymatlib.core.elements import ChemicalElement # RSC: Royal Society of Chemistry # CRC: CRC Handbook of Chemistry and Physics -Ti = ChemicalElement( - 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=3560, # Boiling temperature = 3560 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 +C = ChemicalElement( + name="Carbon", + atomic_number=6, + atomic_mass=12.0107 * Constants.u, + temperature_melt=3915, # Melting temperature = 3915 K + temperature_boil=4300, # Boiling temperature = 4300 K + latent_heat_of_fusion=117000, # Latent heat of fusion = 117 kJ/mol + latent_heat_of_vaporization=355000 # Latent heat of vaporization = 355 kJ/mol +) + +N = ChemicalElement( + name="Nitrogen", + atomic_number=7, + atomic_mass=14.0067 * Constants.u, + temperature_melt=63.15, # Melting temperature = 63.15 K + temperature_boil=77.36, # Boiling temperature = 77.36 K + latent_heat_of_fusion=720, # Latent heat of fusion = 0.72 kJ/mol + latent_heat_of_vaporization=5570 # Latent heat of vaporization = 5.57 kJ/mol ) Al = ChemicalElement( @@ -25,6 +35,46 @@ Al = ChemicalElement( latent_heat_of_vaporization=284000 # Latent heat of vaporization = 284000 J/kg / Source: CRC ) +Si = ChemicalElement( + name="Silicon", + atomic_number=14, + atomic_mass=28.0855 * Constants.u, + temperature_melt=1687, # Melting temperature = 1687 K + temperature_boil=3538, # Boiling temperature = 3538 K + latent_heat_of_fusion=50200, # Latent heat of fusion = 50.2 kJ/mol + latent_heat_of_vaporization=359000 # Latent heat of vaporization = 359 kJ/mol +) + +P = ChemicalElement( + name="Phosphorus", + atomic_number=15, + atomic_mass=30.973762 * Constants.u, + temperature_melt=317.3, # Melting temperature = 317.3 K + temperature_boil=553.7, # Boiling temperature = 553.7 K + latent_heat_of_fusion=2510, # Latent heat of fusion = 2.51 kJ/mol + latent_heat_of_vaporization=12400 # Latent heat of vaporization = 12.4 kJ/mol +) + +S = ChemicalElement( + name="Sulfur", + atomic_number=16, + atomic_mass=32.065 * Constants.u, + temperature_melt=388.36, # Melting temperature = 388.36 K + temperature_boil=717.8, # Boiling temperature = 717.8 K + latent_heat_of_fusion=1730, # Latent heat of fusion = 1.73 kJ/mol + latent_heat_of_vaporization=9800 # Latent heat of vaporization = 9.8 kJ/mol +) + +Ti = ChemicalElement( + 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=3560, # Boiling temperature = 3560 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 +) + V = ChemicalElement( name="Vanadium", atomic_number=23, # Atomic number = 23 / Source: Periodic Table @@ -35,16 +85,6 @@ V = ChemicalElement( latent_heat_of_vaporization=444000 # Latent heat of vaporization = 444000 J/kg / Source: CRC ) -Fe = ChemicalElement( - 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=1809, # Melting temperature = 1809 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 = ChemicalElement( name="Chromium", atomic_number=24, # Atomic number = 24 / Source: Periodic Table @@ -65,6 +105,16 @@ Mn = ChemicalElement( latent_heat_of_vaporization=220000 # Latent heat of vaporization = 220000 J/kg / Source: CRC ) +Fe = ChemicalElement( + 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=1809, # Melting temperature = 1809 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 +) + Ni = ChemicalElement( name="Nickel", atomic_number=28, # Atomic number = 28 / Source: Periodic Table @@ -89,12 +139,17 @@ Mo = ChemicalElement( # allowing the parser to convert composition keys from the YAML file (like 'Fe': 0.675) to actual ChemicalElement objects needed by the Alloy class. # TODO: Update dictionary as more elements are added! element_map = { - 'Ti': Ti, + 'C': C, + 'N': N, 'Al': Al, + 'Si': Si, + 'P': P, + 'S': S, + 'Ti': Ti, 'V': V, - 'Fe': Fe, 'Cr': Cr, 'Mn': Mn, + 'Fe': Fe, 'Ni': Ni, - 'Mo': Mo + 'Mo': Mo, }