Paper Title:
First Principles Calculations of Phase Stabilities of MgH2 and Mg7XH16(X=Nb,V,Ti)
  Abstract

First-principles calculations were performed to study the relative stabilities of MgH2 and Mg7XH16(X=Nb,V,Ti).The calculated results show that MgH2 has the higher stability than Mg7XH16. The density of states of MgH2 and Mg7XH16 were obtained and analysized. It shows that the extinction of the gap at 0~4eV interval , the increment of N(EF) and the weakening of Mg-H bonds impaired the stability of Mg7XH16.

  Info
Periodical
Advanced Materials Research (Volumes 160-162)
Edited by
Guojun Zhang and Jessica Xu
Pages
872-875
DOI
10.4028/www.scientific.net/AMR.160-162.872
Citation
J. G. Niu, F. Xie, K. J. Jia, L. Guan, X. P. Dong, "First Principles Calculations of Phase Stabilities of MgH2 and Mg7XH16(X=Nb,V,Ti)", Advanced Materials Research, Vols. 160-162, pp. 872-875, 2011
Online since
November 2010
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