自然科学版 英文版
自然科学版 英文版
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中南大学学报(英文版)

Journal of Central South University

Vol. 17    No. 5    October 2010

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First-principle investigation on electronic structures and elastic properties of Al-doped MoSi2
LIU Xiao-liang(刘小良)1, 2, REN Yi(任意)2, XU Hui(徐慧)2, ZHAO Zhong-wei(赵中伟)1

1. School of Metallurgical Science and Engineering, Central South University, Changsha 410083, China;
2. School of Physical Science and Technology, Central South University, Changsha 410083, China

Abstract:The electronic structures and elastic properties of Al-doped MoSi2 were calculated using the plane wave pseudo-potential method based on the density functional theory, in which the generalized-gradient approximation (GGA) was used to describe the exchange-correlation potential. Starting from the elastic constants, bulk modulus, shear modulus, elastic modulus and Poisson ratio of Al-doped MoSi2 were obtained by using the Hill method. The results indicate that conductivity of Al-doped MoSi2 is improved to some extent in comparison with that of pure MoSi2 due to the orbit hybridization of Mo 4d, Al 3p and Si 3p electrons. In addition, calculations show that the elastic modulus and the brittleness of Al-doped MoSi2 are smaller than those of pure MoSi2, which implies that it is feasible to toughen MoSi2 by doping Al. The agreement of the conclusion with experiment shows that the present theory is reasonable.

 

Key words: MoSi2; Al-doping; electronic structures; elastic properties; first-principle

中南大学学报(自然科学版)
  ISSN 1672-7207
CN 43-1426/N
ZDXZAC
中南大学学报(英文版)
  ISSN 2095-2899
CN 43-1516/TB
JCSTFT
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