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 language | English (US) |
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Pages (from-to) | 108-117 |
Number of pages | 10 |
Journal | Intermetallics |
Volume | 55 |
DOIs | |
State | Published - Dec 2014 |
Bibliographical note
KAUST Repository Item: Exported on 2020-10-01Acknowledgements: Project Supported by the Natural Science Foundation of China (11104361), Project no. CQDXWL2014003 Supported by the Fundamental Research Funds for the Central Universities.
ASJC Scopus subject areas
- Materials Chemistry
- Mechanics of Materials
- Metals and Alloys
- General Chemistry
- Mechanical Engineering