March 10, 2016 @ 2:00 pm - 3:00 pm
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Thermodynamics beyond Equilibrium: CALPHAD, Materials Design, and Materials Genome®
Thermodynamics is a science concerning the states of a system whether it is stable, metastable, unstable or any states between , but it is typically taught to be applicable to systems under equilibrium only. In this presentation, the thermodynamic fundamentals are reviewed and discussed in terms of theory, modeling, and applications. It is demonstrated that CALPHAD (CALculations of PHAse Diagrams) method for modeling of thermodynamic properties of individual phases provides a mechanism to systematically model thermodynamics of multicomponent systems and integrates the classic equilibrium thermodynamics and irreversible thermodynamics to represent stable, metastable, and unstable equilibrium states of a system. The availability of first-principles calculations based on density functional theory significantly strengthened the CALPHAD approach, contributing to the birth of the concept of Materials Genome®, the improvement of modeling robustness, and the in-depth understanding of critical phenomena. Our recent activities on thermodynamic instability and the associated extraordinary physical properties are presented, including the 100 year old mystery of INVAR effects. Furthermore, the prediction of atomic mobility in solid phases based on thermodynamic energetics is discussed.