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

Jian Gang Niu; Fei Xie; Ke Jun Jia; Li Guan; Xiao Ping Dong

doi:10.4028/www.scientific.net/AMR.160-162.872

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 160-162First Principles Calculations of Phase Stabilities...

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.

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Periodical:

Advanced Materials Research (Volumes 160-162)

Pages:

872-875

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.160-162.872

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Online since:

November 2010

Authors:

Jian Gang Niu, Fei Xie, Ke Jun Jia, Li Guan, Xiao Ping Dong

Keywords:

First-Principle, Mg₇XH₁₆, MgH₂, Phase Stability

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References

[1] Daisuke Kyoi, Toyoto Sato, Ewa Rönnebro, Naoyuki Kitamura, Atsushi Ueda, Mikio Ito, Shigeru Katsuyama, Shigeta Hara, Dag Noréus and Tetsuo Sakai. Journal of Alloys and Compounds. Vol. 372(2004),P. 213.

DOI: 10.1016/j.jallcom.2003.08.098

Google Scholar

[2] E. Ronnebro, D. Kyoi, A. Kitano, Y. Kitano and T. Sakai. Journal of Alloys and Compounds. Vol. 404-406(2005),P. 68.

Google Scholar

[3] Daisuke Kyoi, Naoyuki Kitamura, Hideaki Tanaka and Atsushi Ueda. Journal of Alloys and Compounds. Vol. 428(2007),P. 268.

Google Scholar

[4] Toyoto Sato, Daisuke Kyoi, Ewa R¨onnebro and Naoyuki Kitamura. Journal of Alloys and Compounds. Vol. 417(2006),P. 230.

Google Scholar

[5] Daisuke Kyoi, Toyoto Sato, Ewa Rönnebro, Yasufumi Tsuji, Naoyuki Kitamura, Atsushi Ueda, Mikio Ito, Shigeru Katsuyama, Shigeta Hara, Dag Noréus and Tetsuo Sakai. Journal of Alloys and Compounds. Vol. 194(1993),P. 251.

DOI: 10.1016/j.jallcom.2003.11.150

Google Scholar

[6] Suleyman Er, Michiel J van Setten, Gilles A deWijs and Geert Brocks. Journal of physics: condensed matter. doi: 10. 1088/0953-8984/22/7/074208.

DOI: 10.1088/0953-8984/22/7/074208

Google Scholar