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

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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.

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Acknowledgments

This work was supported by grants from the Research Grants Council of the Hong Kong Special Administrative Region (Project: PolyU 5171/07E) and the Hong Kong Polytechnic University (Project No. G-YF71).

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Authors and Affiliations

  1. Department of Applied Physics, The Hong Kong Polytechnic University, Hung Hom, Kowloon, Hong Kong, People’s Republic of China

    Wei Lu, Hai Wang & Haitao Huang

  2. Department of Physics, Hengyang Normal University, Hengyang, 421008, People’s Republic of China

    Xiaohui Deng

  3. Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang, 110016, People’s Republic of China

    Lianlong He

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  1. Wei Lu
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  2. Xiaohui Deng
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  3. Hai Wang
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Correspondence to Wei Lu.

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Lu, W., Deng, X., Wang, H. et al. Electronic structure and chemical bonding of α- and β-Ta4AlC3 phases: Full-potential calculation. Journal of Materials Research 23, 2350–2356 (2008). https://doi.org/10.1557/jmr.2008.0311

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  • DOI: https://doi.org/10.1557/jmr.2008.0311

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