Graduate Student Seminar

September 20, 2024

12:45 p.m. ET

Wean Hall 7500

Can Unknown Materials Properties Be Accurately Predicted?

With several well-defined approximations, the density functional theory (DFT) provides the numerical solution for the many-body interactions in quantum mechanics.  DFT represents the outcome of those interactions and articulates that for a given system, there exists a ground-state configuration at 0 K that its energy is at its minimum value with a universal functional of the interacting electron gas density.  However, up to date, quantitative agreement between DFT-based predictions and experiments is lacking in the literature due to the primary focus of DFT on the ground-state configuration.  This bottom-up approach have not been able to capture all conceivable configurations that the system embraces at finite temperature as stipulated by the top-down Gibbs statistical mechanics.  On the other hand, Gibbs statistical mechanics does not include the entropy contributions from individual configurations.  Over the last two decades, we developed a multiscale entropy approach (recently termed as zentropy theory) that integrates DFT-based quantum mechanics and Gibbs statistical mechanics with the total energy of individual configurations replaced by their respective free energies.  Zentropy theory has demonstrated its capability to accurately predict entropy and free energy of magnetic materials and is being applied to liquid pure elements and compounds, ferroelectric materials and superconductors for their properties and phase transition behaviors.  Furthermore, in combination with the combined law for nonequilibrium systems developed by Hillert, the author developed the theory of cross phenomena beyond the phenomenological Onsager Theorem for irreversible thermodynamics.  The zentropy theory and theory of cross phenomena jointly provide quantitative predictive theories for experimental observables to be discussed in the presentation (https://doi.org/10.1088/1361-648X/ad4762).


Zi-Kui Liu, Dorothy Pate Enright Professor, Department of Materials Science and Engineering, Pennsylvania State University

Zi-Kui LiuLiu received a bachelor's degree from Central South University (China), a master's degree from the University of Science and Technology Beijing (China), and a doctorate from the Royal Swedish Institute of Technology (Sweden). He worked at the Royal Institute of Technology, the University of Wisconsin-Madison, and QuesTeck Innovation before joining the Pennsylvania State University in 1999. Prof. Liu has been the editor-in-chief of the "CALPHAD" journal since 2000 and coined the term "Materials Genome" in 2002. Prof. Liu developed the "zentropy theory" and the "theory of cross phenomena", published 650+ papers, and graduated 35 PhDs. He was the leading author of the textbook "Computational Thermodynamics of Materials" and edited two-volume reference books titled "Zentropy". Prof. Liu is a Fellow of ASM International and TMS and served as the 100th President of ASM International and was on the board of TMS and ASM International.

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