Ab initio calculations for properties of MAX phases Ti2InC, Zr2InC, and Hf2InC

被引：44

作者：

He, Xiaodong ^{[1
]}

Bai, Yuelei ^{[1
]}

Li, Yibin ^{[1
]}

Zhu, Chuncheng ^{[2
]}

Li, Mingwei ^{[3
]}

机构：

[1] Harbin Inst Technol, Ctr Composite Mat & Struct, Harbin 150080, Peoples R China

[2] Harbin Normal Univ, Harbin 150000, Peoples R China

[3] Harbin Inst Technol, Sch Mat Sci & Engn, Harbin 150001, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2009年 / 149卷 / 13-14期

基金：

黑龙江省自然科学基金;

关键词：

M2InC phases; First-principle; Bulk modulus; ELECTRONIC-STRUCTURE; THERMAL-PROPERTIES; SOLIDS; TI2ALC;

D O I：

10.1016/j.ssc.2008.12.047

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have computed the lattice constants, bulk modulus, and total- and partial-density of states of MAX phases Ti2InC, Zr2InC and Hf2InC in the hexagonal P6(3)/mmc space group by ab initio calculation. The deviations from the experimental values for lattice constants are below 1.6%. The bulk moduli are computed to be 128 GPa, 113 GPa, and 136 GPa, respectively. The Zr2InC has the lowest bulk modulus among all MAX phases studied to date, which is related to the weaker covalent interaction between Zr-d and C-s, C-p states. (C) 2009 Published by Elsevier Ltd

引用

页码：564 / 566

页数：3

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