Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/6925
Title: Electronic structure and chemical bonding of α - and β-Ta₄AlC₃ phases : full-potential calculation
Authors: Lu, W
Deng, X
Wang, H
Huang, H 
He, L
Keywords: Ceramic
Electronic structure
Chemical bonds
Thermochemistry
Issue Date: Sep-2008
Publisher: Cambridge University Press
Source: Journal of materials research, Sept. 2008, v. 23, no. 9, p. 2350-2356 How to cite?
Journal: Journal of materials research 
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.
URI: http://hdl.handle.net/10397/6925
ISSN: 0884-2914 (print)
2044-5326 (EISSN)
DOI: 10.1557/JMR.2008.0311
Rights: © 2008 Materials Research Society
The following article "Wei Lu, Xiaohui Deng, Hai Wang, Haitao Huang and Lianlong He (2008). Electronic structure and chemical bonding of α- and β-Ta4AlC3 phases: Full-potential calculation. Journal of Materials Research, 23(9), pp 2350-2356. doi:10.1557/jmr.2008.0311." is available at http://journals.cambridge.org/action/displayAbstract?fromPage=online&aid=7954808
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