Effects of Ni vacancy, Ni antisite, Cr and Pt on the third-order elastic constants and mechanical properties of NiAl

Shaohua Wu, Xiaozhi Wu, Rui Wang, Qing Liu, Liyong Gan

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

Effects of Ni vacancy, Ni antisite in Al sublattice, Cr in Al sublattice, Pt in Ni sublattice on the second-order elastic constants (SOECs) and third-order elastic constants (TOECs) of the B2 NiAl have been investigated using the first-principles methods. Lattice constant and the SOECs of NiAl are in good agreement with the previous results. The brittle/ductile transition map based on Pugh ratio G/B and Cauchy pressure Pc shows that Ni antisite, Cr, Pt and pressure can improve the ductility of NiAl, respectively. Ni vacancy and lower pressure can enhance the Vickers hardness Hv of NiAl. The density of states (DOS) and the charge density difference are also used to analysis the effects of vacancy, Ni antisite, Cr and Pt on the mechanical properties of NiAl, and the results are in consistent with the transition map. © 2014 Elsevier Ltd. All rights reserved.
Original languageEnglish (US)
Pages (from-to)108-117
Number of pages10
JournalIntermetallics
Volume55
DOIs
StatePublished - Dec 2014

ASJC Scopus subject areas

  • Materials Chemistry
  • Mechanics of Materials
  • Metals and Alloys
  • Chemistry(all)
  • Mechanical Engineering

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