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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
Volume127
Pagination251-260
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
Abstract

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

DOI10.1016/j.commatsci.2016.10.036
Custom 1

Not AL

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