期刊
APPLIED PHYSICS REVIEWS
卷 8, 期 3, 页码 -出版社
AIP Publishing
DOI: 10.1063/5.0049453
关键词
-
资金
- National Science Foundation [DMR-1945010]
Computational materials discovery has been successful in predicting novel materials and is moving towards metastable materials. Despite numerous examples of metastable materials with unmatched properties, predicting which phases are realistic remains a challenge.
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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