Building materials genome from ground‐state configuration to engineering advance
Building materials genome from ground‐state configuration to engineering advance
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DOI：
10.1002/mgea.15
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发表时间：
2023-09
期刊：
影响因子：
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通讯作者：
Zi‐Kui Liu
中科院分区：
文献类型：
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作者：
Zi‐Kui Liu
单个相通常被认为是材料的构建块。然而，准确的理论预测的各个阶段的属性仍然难以捉摸。通过从实验观察中解码各个阶段的基因组构建块的自上而下的方法是不唯一的。密度泛函理论（DFT）作为量子力学的最先进的解决方案，规定了给定系统在0 K时基态构型的存在。不言而喻，基态组态本身不足以描述有限温度下的相，因为对称破缺的非基态组态在0 K以上的温度下会被统计激发。我们的多尺度熵方法（最近被称为Zentropy理论）假设相的熵是由每个配置的熵加上所有配置之间的配置熵的总和由其概率加权。因此，在统计力学中，每个组态的配分函数需要用它的自由能而不是总能量来计算。基态和对称性破缺非基态构型的组合代表了材料的构建块，并且可以用于定量预测各个相的自由能，其中每个构型的自由能从DFT预测，以及从各个相的自由能导出的所有性质。
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.