Thermodynamics and Its Applications Through First-Principles Calculations and CALPHAD Modelling

摘要

Thermodynamics is the key component of materials science and engineering. The manifestation of thermodynamics is typically represented by phase diagrams, traditionally for binary and occasionally ternary systems. Consequently, the applications of thermodynamics have been rather limited in multi-component engineering materials. Computational thermodynamics, developed in the last few decades, has released the power of thermodynamics. In this presentation, fundamental thermodynamics is reviewed, followed by an introduction of computational thermodynamics in terms of first-principles calculations and thermodynamic modeling, and its application to Mg alloys.