Materials Genome, CALPHAD, and a Career over the Span of 20, 50, and 60 Years: An FMD/SMD Symposium in Honor of Zi-Kui Liu: Overview
Sponsored by: TMS Functional Materials Division, TMS Structural Materials Division, TMS Materials Processing and Manufacturing Division, TMS: Alloy Phases Committee, TMS: Integrated Computational Materials Engineering Committee
Program Organizers: Yu Zhong, Worcester Polytechnic Institute; Richard Otis, Jet Propulsion Laboratory; Bi-Cheng Zhou, University of Virginia; Chelsey Hargather, New Mexico Institute of Mining and Technology; James Saal, Citrine Informatics; Carelyn Campbell, National Institute of Standards and Technology
Monday 8:30 AM
March 20, 2023
Room: Sapphire L
Location: Hilton
Session Chair: Yu Zhong, Worcester Polytechnic Institute
8:30 AM Invited
Zentropy: Zi-Kui Liu1; 1Pennsylvania State University
Entropy drives changes in all systems from quantum to black holes. While the total entropy of a system can be accurately obtained from experimentally measured heat capacity, its theoretical prediction remains elusive. Entropy of a system is calculated theoretically by either statistical mechanics in terms of Gibbs distribution or quantum mechanics in terms of Fermi-Dirac and Bose Einstein distributions. Our newly termed zentropy theory integrates them into a nested formula to account for disorder and fluctuations from the electronic scale to the macroscopic scale of the system. In this presentation, the zentropy theory is introduced through the combined law of thermodynamics containing entropy production due to internal processes, and its capability is demonstrated through prediction of emergent behaviors in magnetic and ferroelectric materials including singularity at critical points, effects previously thought to be explainable exclusively via strong correlated physics. Furthermore, the entropy production in the combined law enables us to derive flux equations and coefficients of cross-phenomena from fundamental thermodynamics (https://doi.org/10.1080/21663831.2022.2054668).
9:00 AM Invited
The Materials Genome and Cross Effects in Transport Phenomena: John Agren1; 1Royal Institute of Technology
Kinetic databases are essential in the materials genome. If several transport processes occur simultaneously many coefficients may be needed. For example, diffusion of one species may depend on the distribution of other, a temperature gradient may cause not only heat flow but also diffusion. A long time ago Onsager suggested that the flux of a quantity should be a linear function of all thermodynamic-potential gradients. The number of coefficients then is proportional to the number of processes squared. Onsager showed that the coefficient matrix is symmetric which gave a considerable decrease in the number of coefficients that should be stored in a database. When mobilities are introduced to represent isothermal diffusion the number of coefficients decreases drastically because it varies linearly with the number of processes. These matters have recently been discussed by Zi-Kui Liu and by the present author. The discussion will be reviewed and analyzed in this talk.
9:30 AM Invited
Genomic Materials Design: The Concurrency Frontier: Gregory Olson1; 1Massachusetts Institute of Technology; QuesTek Innovations LLC
Sixty years of academic collaboration and thirty years of commercialization by a network of small businesses have delivered a mature technology of computational materials design and accelerated qualification grounded in the CALPHAD system of fundamental databases now known as the Materials Genome. The national Materials Genome Initiative acknowledging the reality of this technology has spurred global interest and rapid adoption by US apex corporations. Designed materials with broad market impact now span a range from consumer electronics to space exploration. Ongoing design addresses the new alloys enabling new manufacturing methods such as 3D printing and GigaCasting. The extreme compression of the materials development cycle has already enabled materials to participate in a new level of concurrent engineering with dramatic impact in manufacturing innovation.
10:00 AM Break
10:20 AM Invited
Magnesium & Mentoring - 15 Years of Science and
Friendship with Prof. Liu.: Suveen Mathaudhu1; 1Colorado School of Mines
In this symposium honoring Prof. Zi-Kui Liu, I will present our collaborative research on the understanding and computational design of Mg-alloys, but in the larger framework of our friendship, and his mentorship over the years. This will include key pieces of advice he has provided, previously unheard anecdotes and stories, and perhaps some interesting things about thermodynamics and kinetics as well.