Metastable materials discovery in the age of large-scale computation
Metastable materials discovery in the age of large-scale computation
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DOI：
10.1063/5.0049453
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发表时间：
2021-08
影响因子：
15
通讯作者：
Félix Therrien;E. Jones;V. Stevanović
中科院分区：
文献类型：
--
作者：
Félix Therrien;E. Jones;V. Stevanović
计算材料发现已经成功地预测了新的，技术相关的材料。然而，它仍然几乎完全专注于寻找基态结构。现在，在许多应用领域已经发现了低挂的果实，材料探索正在向亚稳态材料发展：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联的挑战，这类材料仍然相对未被探索，尽管有许多具有不匹配性质的亚稳结构的例子（例如，菱形）。本文重点介绍了最近的进展，发展计算和理论方法预测有用的和可实现的亚稳材料。讨论的主题包括（1）识别潜在亚稳相的最新策略，（2）评估哪些相可以通过实验实现的方法，以及（3）目前估计亚稳材料寿命的方法。
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.