Electronic structure and chemical bonding of α- and β-Ta4AlC3phases: Full-potential calculation

Wei Lu, Xiaohui Deng, Hai Wang, Haitao Huang, Lianlong He

Research output: Journal article publicationJournal articleAcademic researchpeer-review

9 Citations (Scopus)

Abstract

First-principles total-energy and heat of formation calculations on α and β polymorphs of Ta4AlC3have 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.
Original languageEnglish
Pages (from-to)2350-2356
Number of pages7
JournalJournal of Materials Research
Volume23
Issue number9
DOIs
Publication statusPublished - 1 Sep 2008

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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