First-principles study of (Ti5âxMgx)Si3 phases with the hexagonal D88 structure: Elastic properties and electronic structure

Article ID	Journal	Published Year	Pages	File Type
1561997	Computational Materials Science	2012	6 Pages	PDF

Abstract

âº Mg doped Ti5Si3 have a similar band structure. âº Lattice constants and ÎH of (Ti5âxMgx)Si3 became larger with increase of x. âº (Ti5âxMgx)Si3 intermetallics were stable from energetic point of view. âº (Ti2Mg3)Si3 and Mg5Si3 were mechanically instable structures. âº B, G and E of (Ti5âxMgx)Si3 decreased with increase of x.

Keywords

Elastic properties electronic structure First-principles calculations

Related Topics

Physical Sciences and Engineering Engineering Computational Mechanics

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First-principles study of (Ti5âxMgx)Si3 phases with the hexagonal D88 structure: Elastic properties and electronic structure

Authors

Xiao-Jun Chen, Meng-Xue Zeng, Ren-Nian Wang, Zhou-Sheng Mo, Bi-Yu Tang, Li-Ming Peng, Wen-Jiang Ding,