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First principles calculations on structural and electronic properties of Al18Mg3M2 phases (M=Sc, Ti, Cr, Mn and Zr

XIAO-MING DU1,* , ZHEN BIAO DONG1, PING MA2, ER DONG WU2

Affiliation

  1. School of Materials Science and Engineering, Shenyang Ligong University, Shenyang 110159, China
  2. Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, China

Abstract

The plane-wave ultrasoft pseudopotential method based on the density-functional theory has been used to calculate the crystal, electronic structures and the stability of Al18Mg3M2 (M = Sc, Ti, Cr, Mn and Zr) compounds with cubic structure. The calculated results show that stability of Al18Mg3M2 componds decreases in the order Al18Mg3Mn2 < Al18Mg3Cr2 < Al18Mg3Ti2 <Al18Mg3Sc2 <Al18Mg3Zr22. The density of states and charge density analyses show that the bondings of Al18Mg3M2 compounds have both covalent and ionic properties and the all crystals exhibit a metallic feature. The bonding nature of Al18Mg3M2 compounds is investigated, showing stronger covalent bon ding between transition metal atoms and Al than between Al and Al, between Mg and Al.

Keywords

Al18Mg3M2 compounds, First principle calculation, Stability, Electronic structure.

Citation

XIAO-MING DU, ZHEN BIAO DONG, PING MA, ER DONG WU, First principles calculations on structural and electronic properties of Al18Mg3M2 phases (M=Sc, Ti, Cr, Mn and Zr, Optoelectronics and Advanced Materials - Rapid Communications, 8, 9-10, September-October 2014, pp.916-920 (2014).

Submitted at: Feb. 26, 2014

Accepted at: Sept. 11, 2014