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Structural evolution of (Ti0.5V0.5)(n+1)GeCn (n=1-4) under pressure from first principles

TitleStructural evolution of (Ti0.5V0.5)(n+1)GeCn (n=1-4) under pressure from first principles
Publication TypeJournal Article
Year of Publication2017
AuthorsYang, ZJ, Linghu, RF, Gao, QH, Xiong, HN, Xu, ZJ, Tang, L, Jia, GZ
JournalComputational Materials Science
Date Published02
Type of ArticleArticle
ISBN Number0927-0256
Accession NumberWOS:000390499700029
Keywordsab-initio, al-c system, compound, elastic properties, Elasticity, Electronic structure, first principles, Materials Science, max-phase compounds, mechanical-properties, solid-solutions, stability, thin-films, ti5al2c3

lectron density difference analysis reveals the diverse charge transfer directions and bonding features in these compounds. (C) 2016 Elsevier B.V. All rights reserved.

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Short TitleComput. Mater. Sci.
Alternate JournalComput. Mater. Sci.