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First principles studies on structural and electronic properties in AlX type (X= Ti, Fe, Co, Ni,Y, Zr a nd Hf ) intermetallic compounds

DU XIAOMING1,* , LIU FENGGUO1, CHEN RUIQIANG1

Affiliation

  1. School of Materials Science and Engineering, Shenyang Ligong University, Sh enyang 110159, China

Abstract

The structural properties, phase stability and electronic structures of AlX (X= Sc, Ti, Fe, Co, Ni, Y, Zr and Hf) intermetall ic compounds have been systematically investigated by using first principles calculations. The calculated eq uilibrium structures and enthalpies of formation in present work are in good agreement with the available experimental and other theoretical data, and the results of enthalpies of formation show that YAl is the most stable. The electronic structure was fur ther investigated to understand the underlying mechanism of the structural stability of the AlX compounds. The results can provide helpful guidance for future measurement and design of new high temperature structural materials.

Keywords

First-principles; XAl compounds; Phase stability; Electronic structures.

Submitted at: April 15, 2015
Accepted at: May 7, 2015

Citation

DU XIAOMING, LIU FENGGUO, CHEN RUIQIANG, First principles studies on structural and electronic properties in AlX type (X= Ti, Fe, Co, Ni,Y, Zr a nd Hf ) intermetallic compounds, Journal of Optoelectronics and Advanced Materials Vol. 17, Iss. 5-6, pp. 827-833 (2015)