Abstract: Thermodynamics is a science concerning the state of a system, whether it is stable, metastable, or unstable, when interacting with its surroundings. Computational thermodynamics enables quantitative calculations of thermodynamic properties as a function of both external conditions and internal configurations. In this presentation, the thermodynamic fundamentals are reviewed and discussed in terms of theory, modeling, and applications in the context of first-principles calculations and CALPHAD modeling. The chemistry and processing design of thin-film growth of oxides, nanograined metallic alloys, and additively manufactured functionally graded materials will be presented. Furthermore, our recent activities on thermodynamic instability and the associated emergent behaviors will be presented in terms of INVAR and the internal structures of PbTiO₃.

Bio: Zi-Kui Liu is a professor of materials science and engineering at The Pennsylvania State University. He obtained his B.S. from Central South University (China), M.S. from the University of Science and Technology Beijing (China), and Ph.D. from the Royal Institute of Technology (KTH, Sweden).