CALPHAD-based modeling of pressure-dependent Al, Cu and Li unary systems
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In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, Vol. 85, 102692, 01.06.2024.
Research output: Journal contributions › Journal articles › Research › peer-review
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TY - JOUR
T1 - CALPHAD-based modeling of pressure-dependent Al, Cu and Li unary systems
AU - Mathew, Elizabeth
AU - Chafle, Rupesh
AU - Klusemann, Benjamin
N1 - Publisher Copyright: © 2024 The Authors
PY - 2024/6/1
Y1 - 2024/6/1
N2 - The study presents a pressure-dependent CALPHAD-based model for assessment of the Al, Cu and Li unary systems, focusing on phase changes under varying pressures. By incorporating the Murnaghan equation of state and ab initio phonon calculations, the thermal properties for stable and metastable phases are accurately predicted. To ensure a comprehensive representation of the system's response to pressure changes; compressibility, volumetric thermal expansion coefficient as a function of temperature, the derivative of bulk modulus with pressure, and molar volume for the condensed phases are integrated in the framework. The model provides essential insights into pressure-induced transformation, aiding in the understanding of solid-state processing, such as high-pressure torsion and extrusion. The results from this work are in excellent agreement with the experimental literature and can be utilized to enhance phase predictions under non-equilibrium conditions.
AB - The study presents a pressure-dependent CALPHAD-based model for assessment of the Al, Cu and Li unary systems, focusing on phase changes under varying pressures. By incorporating the Murnaghan equation of state and ab initio phonon calculations, the thermal properties for stable and metastable phases are accurately predicted. To ensure a comprehensive representation of the system's response to pressure changes; compressibility, volumetric thermal expansion coefficient as a function of temperature, the derivative of bulk modulus with pressure, and molar volume for the condensed phases are integrated in the framework. The model provides essential insights into pressure-induced transformation, aiding in the understanding of solid-state processing, such as high-pressure torsion and extrusion. The results from this work are in excellent agreement with the experimental literature and can be utilized to enhance phase predictions under non-equilibrium conditions.
KW - Unary system
KW - Thermodynamic assessment
KW - CALPHAD
KW - DFT
KW - High pressure
KW - Engineering
UR - http://www.scopus.com/inward/record.url?scp=85193904563&partnerID=8YFLogxK
UR - https://www.mendeley.com/catalogue/bee834a3-1ab2-3010-b526-05c22421d2ea/
U2 - 10.1016/j.calphad.2024.102692
DO - 10.1016/j.calphad.2024.102692
M3 - Journal articles
VL - 85
JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
SN - 0364-5916
M1 - 102692
ER -