First-principles study of structural and electronic properties of Laves phases structures YM2 (M = Cu and Zn)

被引：5

作者：

Benabadji, M. K. ^{[1
]}

Faraoun, H. I. ^{[1
]}

机构：

[1] Univ Tlemcen, Unit Res Mat & Renewable Energy, Lab Study & Discovery Mat, Tilimsen, Algeria

来源：

REMCES XII - XIIE RENCONTRE MAROCAINE SUR LA CHIMIE DE L'ETAT SOLIDE | 2013年 / 5卷

关键词：

TOTAL-ENERGY CALCULATIONS; AB-INITIO CALCULATION; ELASTIC-CONSTANTS; CRYSTAL-STRUCTURE; STABILITY; PSEUDOPOTENTIALS; EXCHANGE;

D O I：

10.1051/matecconf/20130504037

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

First-principles calculations have been carried out to investigate the structural properties and electronic structure of the main binary Laves phase YCu2 and YZn2 with C14, C14, C36 and CeCu2 structures in Cu-Y-Zn alloy, respectively. The total energies of Laves phases with various occupations of nonequivalent lattice sites in all four structural forms have been calculated Ab initio by a pseudopotential VASP code. The optimized structural parameters were in very good agreement with the experimental values. The calculated heat of formation showed that the CeCu2-YCu2 and YZn2 Laves phase was of the strongest alloying ability and structural stability. The electronic density of states (DOS) and charge density distribution were given.

引用

页数：5

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