First-principle study on structural stability of Ca alloying Mg17Al12 phase

Dian Wu Zhou, Ping Peng, Hou Long Zhuang, Yan Jun Hu, Jin Shui Liu

Research output: Contribution to journalArticlepeer-review

16 Scopus citations


Using the first-principle pseudopotential plane-wave method, the energy and electronic structures of Ca alloying Mg17Al12 phase were investigated. The results show that the negative formation heat and the cohesive energy of (Mg17-xCax)Al12 (x = 0, 1, 4, 12) phases gradually increase when the Mg atoms at I, II, III positions of Mg17Al12 phase are substituted by Ca respectively, which indicates that for the alloying ability of (Mg17-xCax)Al12 (x = 0, 1, 4, 12) phase the replacement of Ca for Mg(III) atoms is the strongest among the above three substitutions, and the (Mg5Ca12)Al12 phase formed by this manner has the highest structural stability. After compared the densities of states (DOS) of (Mg17-xCax) Al12 phases, it is found that the increase of the structural stability of Mg17Al12 phase alloyed by Ca attributes to an increase in the bonding electron numbers at lower energy level below Feimi level, which mainly originates from the contribution of valence electron numbers of Al(p) and Ca(s) orbitals.

Original languageEnglish (US)
Pages (from-to)546-551
Number of pages6
JournalZhongguo Youse Jinshu Xuebao/Chinese Journal of Nonferrous Metals
Issue number4
StatePublished - Apr 1 2005
Externally publishedYes


  • Cohesive energy
  • Electronic structure
  • MgAl phase
  • Pseudopotential plane-wave method

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Metals and Alloys
  • Materials Chemistry


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