Building materials genome from ground-state configuration to engineering advance  

作　　者：Zi-Kui Liu 

机构地区：[1]Department of Materials Science and Engineering,The Pennsylvania State University,University Park,Pennsylvania,USA

出　　处：《Materials Genome Engineering Advances》2023年第2期37-44,共8页材料基因工程前沿（英文）

基　　金：the support from Dorothy Pate Enright Professorship at Penn State,National Science Foundation(FAIN-2229690,CMMI-2226976,and CMMI-2050069);Department of Energy(DE-SC0023185,DENE0009288,DE-AR0001435,and DE-NE0008945);Office of Naval Research(N00014-21-1-2608),Army Research Lab,Air Force Research Office,National Aeronautics and pace Administration,and many industrial companies with the current grants shown in parenthesis.

摘　　要：Individual phases are commonly considered as the building blocks of materials.However,the accurate theoretical prediction of properties of individual phases remains elusive.The top-down approach by decoding genomic building blocks of individual phases from experimental observations is nonunique.The density functional theory(DFT),as a state-of-the-art solution of quantum mechanics,prescribes the existence of a ground-state configuration at 0 K for a given system.It is self-evident that the ground-state configuration alone is insufficient to describe a phase at finite temperatures as symmetry-breaking non-ground-state configurations are excited statistically at temperatures above 0 K.Our multiscale entropy approach(recently terms as Zentropy theory)postulates that the entropy of a phase is composed of the sum of the entropy of each configuration weighted by its probability plus the configurational entropy among all configurations.Consequently,the partition function of each configuration in statistical mechanics needs to be evaluated by its free energy rather than total energy.The combination of the ground-state and symmetry-breaking non-ground-state configurations represents the building blocks of materials and can be used to quantitatively predict free energy of individual phases with the free energy of each configuration predicted from DFT as well as all properties derived from free energy of individual phases。

关 键 词：CALPHAD density functional theory ground-state configuration materials genome theory of cross phenomena zentropy theory 

分 类 号：TB30[一般工业技术—材料科学与工程]