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

Publikation: Beiträge in ZeitschriftenZeitschriftenaufsätzeForschungbegutachtet

Authors

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.
OriginalspracheEnglisch
Aufsatznummer102692
ZeitschriftCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Jahrgang85
Anzahl der Seiten14
ISSN0364-5916
DOIs
PublikationsstatusErschienen - 01.06.2024

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  1. Sebastiaan Stiller

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