Zentropy Theory: Bridging Materials Gene to Materials Properties
Received date: 2024-05-08
Revised date: 2024-07-05
Online published: 2024-08-29
Supported by
Natural Science Foundation of Jiangsu Province(BK20230673);Doctor of Entrepreneurship and Innovation of Jiangsu Province(JSSCBS20221270)
Entropy is an important concept in science and is ubiquitous from quantum to astronomy. By integrating statistical mechanics, quantum mechanics, and thermodynamics, Professor Zi-Kui Liu proposed the zentropy theory, which stacks entropy over configurations. The zentropy theory takes the configurations in Gibbs' statistical mechanics of a given ensemble as the material gene with the ground state as the basic configuration and additional configurations ergodically derived from its internal degrees of freedom. In the zentropy theory, the total entropy of a system is defined as the weighted average of the entropy of each configuration plus the statistical entropy among all configurations. In this paper, the basic equations and principles of the zentropy theory are introduced, and their typical applications, including magnetic and ferroelectric transformations, thermal expansion mechanisms, and critical phenomenon prediction are outlined. Furthermore, a perspective on the development of this theory, software ecosystems, high-throughput computing, and integration with artificial intelligence is provided in this study.
LIAO Mingqing , WANG William Yi , WANG Yi , SHANG Shun-Li , LIU Zi-Kui . Zentropy Theory: Bridging Materials Gene to Materials Properties[J]. Acta Metall Sin, 2024 , 60(10) : 1379 -1387 . DOI: 10.11900/0412.1961.2024.00147
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