Energetics, electronic structure, and structure stability of the calcium alloying Mg17Al12 phase from first principles calculations

Zhou, D. W.; Peng, P.; Liu, J. S.

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Tytuł artykułu

Energetics, electronic structure, and structure stability of the calcium alloying Mg17Al12 phase from first principles calculations

Autorzy

Zhou D. W. , Peng P. , Liu J. S.

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Abstrakty

The energetics and electronic structure of the Ca alloying Mg 17Al12 phase have been calculated using a first principles pseudopotential plane-wave method based on the density functional theory. According to the calculation results, the negative heat of formation and the cohesive energy of (Mg17-xCax)Al12 (x = 0. 1, 4, 12) gradually increase when the Mg atoms at the I, II, III positions of the Mg17Al12 phase are substituted with Ca, which indicates that the alloying ability of (Mg17-xCax)A,)Al12 with the replacement of Ca for Mg(III) atoms is the strongest among the three substitutions and (Mg5Ca12)Al12 formed in this manner has the highest structural stability. After comparing the densities of states (DOS) for (Mg17-xCax)Al12 (x = 0. 1, 4, 12), it is found that the increase in the structural stability of Mg 17Al12 alloyed by Ca attributes to an increase in the bonding electron numbers at energy levels below the Fermi level, which mainly originates from the contribution of the valence electron numbers of Al (p) and Ca (s) orbitals.

Słowa kluczowe

Mg17Al12 phase pseudopotential plane-wave method cohesive energy electronic structure

stopy wapnia materiałoznawstwo poziom Fermiego struktura elektronowa

Wydawca

De Gruyter

Czasopismo

Materials Science Poland

Rocznik

2007

Tom

Vol. 25, No. 1

Strony

145--153

Opis fizyczny

Bibliogr. 22 poz.

Twórcy

autor

Zhou D. W.

autor

Peng P.

autor

Liu J. S.

School of Materials Science and Engineering, Hunan University, Changsha 410082, China, ZDWe_mail@yahoo.com.cn

Bibliografia

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