TY - JOUR
T1 - Effects of Ni vacancy, Ni antisite, Cr and Pt on the third-order elastic constants and mechanical properties of NiAl
AU - Wu, Shaohua
AU - Wu, Xiaozhi
AU - Wang, Rui
AU - Liu, Qing
AU - Gan, Liyong
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: Project Supported by the Natural Science Foundation of China (11104361), Project no. CQDXWL2014003 Supported by the Fundamental Research Funds for the Central Universities.
PY - 2014/12
Y1 - 2014/12
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/563881
UR - https://linkinghub.elsevier.com/retrieve/pii/S0966979514002222
UR - http://www.scopus.com/inward/record.url?scp=84907056873&partnerID=8YFLogxK
U2 - 10.1016/j.intermet.2014.04.022
DO - 10.1016/j.intermet.2014.04.022
M3 - Article
SN - 0966-9795
VL - 55
SP - 108
EP - 117
JO - Intermetallics
JF - Intermetallics
ER -