Theoretical Prediction of Structural, Elastic and Electronic Properties of M5Si3 (M=Ti, Zr) Compounds

被引：2

作者：

Chihi, T. ^{[1
]}

Fatmi, M. ^{[1
]}

Ghebouli, B. ^{[2
]}

Ghebouli, M. A. ^{[1
]}

Bouhemadou, A. ^{[3
]}

机构：

[1] Setif 1 Univ, RUEM, Setif 19000, Algeria

[2] Setif 1 Univ, Fac Sci, Dept Phys, Lab Studying Surfaces & Interfaces Solids Mat, Setif 19000, Algeria

[3] Setif 1 Univ, Fac Sci, Dept Phys, Lab Dev New Mat & Their Characterizat, Setif 19000, Algeria

来源：

BRAZILIAN JOURNAL OF PHYSICS | 2015年 / 45卷 / 03期

关键词：

Ab-initio calculations; Band structures; Mechanical properties; TEMPERATURE; CONSTANTS;

D O I：

10.1007/s13538-015-0321-3

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Structural, elastic, electronic and mechanical properties of the M5Si3 (M=Ti, Zr) compounds with (Mn5Si3) 16H crystal structure have been studied with respect to pressure. Our computational method is based on a pseudo-potential plane-wave (PP-PW) method. The exchange correlation has been treated using the generalized gradient approximation (GGA) in order to work out the densities of states. Ground-state quantities, such as lattice parameter and bulk modulus, have been evaluated, as well as elastic constants and their pressure derivative. Elastic constants and their pressure dependence have been calculated. Also, bulk and shear moduli, Young's modulus and Poisson's ratio for ideal polycrystalline phases have been derived.

引用

页码：302 / 307

页数：6

共 24 条

[1] A SIMPLIFIED METHOD FOR CALCULATING DEBYE TEMPERATURE FROM ELASTIC CONSTANTS [J].