CALPHAD-based modeling of pressure-dependent Al, Cu and Li unary systems

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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.
Original languageEnglish
Article number102692
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume85
Number of pages14
ISSN0364-5916
DOIs
Publication statusPublished - 01.06.2024

Bibliographical note

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    Research areas

  • Unary system, Thermodynamic assessment, CALPHAD, DFT, High pressure
  • Engineering