Computational materials discovery has been successful in predicting novel, technologically relevant materials. However, it has remained focused almost exclusively on finding ground-state structures. Now that the lower-hanging fruit has been found in many fields of application, materials exploration is moving toward metastable materials: higher energy phases that are stable at practical time scales. Because of the challenges associated with predicting which phases are realistic, this class of materials has remained relatively unexplored, despite numerous examples of metastable structures with unmatched properties (e.g., diamond). This article highlights recent advances in developing computational and theoretical methods for predicting useful and realizable metastable materials. Topics discussed cover (1) the latest strategies for identifying potential metastable phases, (2) methodologies for assessing which phases can be realized experimentally, and (3) current approaches to estimate the lifetime of metastable materials.

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大规模计算时代的亚稳态材料发现

计算材料发现已成功地预测了与技术相关的新型材料。然而，它几乎一直专注于寻找基态结构。现在已经在许多应用领域找到了悬而未决的成果，材料探索正朝着亚稳态材料发展：在实际时间尺度上稳定的高能​​相。由于与预测哪些相是现实的相关的挑战，尽管有许多具有无与伦比特性的亚稳态结构（例如金刚石）的例子，但这类材料仍然相对未开发。本文重点介绍了在开发用于预测有用和可实现的亚稳态材料的计算和理论方法方面的最新进展。