Exploration and investigation of stable novel Al2O3 by high-throughput screening and density functional theory

The graph and group theory based random strategy (RG2) code is employed to obtain three stable Al2O3 polymorphs (P21/c, Pnma-I, and Pnma-II Al2O3) are obtained based on high-throughput screening and density functional theory. The three Al2O3 polymorphs have dynamic stability, mechanical stability, a...

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Principais autores:	Ruida Zhao, Qingyang Fan, Runling Yang, Yanxing Song, Xinhai Yu, Sining Yun
Formato:	Artigo
Idioma:	Inglês
Publicado:	Elsevier 2023-03-01
Series:	Journal of Materials Research and Technology
Assuntos:	RG2 High-throughput screening Al2O3 Ultrawide band gap Thermal barrier coating materials
Acceso en liña:	http://www.sciencedirect.com/science/article/pii/S223878542300282X
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