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First p rinciple c alculations o f XAl 3 (X= Sc,Ti, Fe, Ni,Y, Zr a nd Ta) compounds: elastic and thermodynamic properties

DU XIAOMING1,* , LIU FENGGU1, LI JING2, WU ERDONG2

Affiliation

  1. School of Materials Science and Engineering, Shenyang Ligong University, Shenyang 11015 9, China
  2. Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016 , China

Abstract

Elastic and thermodynamic properties of the X Al 3 (X= Sc,Ti, Fe, Ni,Y, Zr and intermetallic compounds were investigated by means of first principles calculatio ns within the framework of density functional theory. The single crystal elastic constants were calculated, showing that the X Al 3 intermetallic compounds are mechanically stable structure. Then the bulk modulus B, Young’s modulus E, shear modulus G and Poison’s ratio  were estimated for polycrystalline Al 3 X from the elastic constants by the Voigt Reuss Hill(VRH) approximation. The ductility of X Al 3 intermetallic compounds was analyzed, and FeAl3 and ZrAl3 compounds are ductile . The elastic anisotropy was a lso further discussed in details. Finally, thermodynamic properties such as the Debye temperatures, the specific heat for the X Al 3 intermetallic compounds were estimated from elastic propertiesproperties..

Keywords

Trialuminide intermetallic compounds, First principles calculations, Elastic prop erties, Themodynamic properties.

Citation

DU XIAOMING, LIU FENGGU, LI JING, WU ERDONG, First p rinciple c alculations o f XAl 3 (X= Sc,Ti, Fe, Ni,Y, Zr a nd Ta) compounds: elastic and thermodynamic properties, Optoelectronics and Advanced Materials - Rapid Communications, 9, 5-6, May-June 2015, pp.754-761 (2015).

Submitted at: Nov. 30, 2014

Accepted at: May 7, 2015