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Electronic structure and chemical bonding of α- and β-Ta4AlC3 phases: Full-potential calculation

Published online by Cambridge University Press:  31 January 2011

Wei Lu ,
Xiaohui Deng ,
Hai Wang ,
Haitao Huang  and
Lianlong He
Wei Lu*
Affiliation:
Department of Applied Physics, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong, People’s Republic of China
Xiaohui Deng
Affiliation:
Department of Physics, Hengyang Normal University, Hengyang 421008, People’s Republic of China
Hai Wang
Affiliation:
Department of Applied Physics, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong, People’s Republic of China
Haitao Huang
Affiliation:
Department of Applied Physics, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong, People’s Republic of China
Lianlong He
Affiliation:
Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, People’s Republic of China
*
a)Address all correspondence to this author. e-mail: [email protected]
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Abstract

First-principles total-energy and heat of formation calculations on α and β polymorphs of Ta4AlC3 have been made with a full-potential electronic structure program with the generalized gradient approximation, which shows that α phase is more stable than β phase. The charge transfer and chemical bonding of the two phases were investigated quantitatively by using Bader’s quantum theory of atoms in molecules (AIM). The results show that the bonding between Ta1-C2 is stronger in α phase than β phase, which leads to the stability of α phase.

Keywords

CeramicElectronic structure
Type
Articles
Information
Journal of Materials Research , Volume 23 , Issue 9 , September 2008 , pp. 2350 - 2356
Copyright
Copyright © Materials Research Society 2008

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