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

Handle URI:
http://hdl.handle.net/10754/563881
Title:
Effects of Ni vacancy, Ni antisite, Cr and Pt on the third-order elastic constants and mechanical properties of NiAl
Authors:
Wu, Shaohua; Wu, Xiaozhi; Wang, Rui; Liu, Qing; Gan, Liyong
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Publisher:
Elsevier BV
Journal:
Intermetallics
Issue Date:
Dec-2014
DOI:
10.1016/j.intermet.2014.04.022
Type:
Article
ISSN:
09669795
Sponsors:
Project Supported by the Natural Science Foundation of China (11104361), Project no. CQDXWL2014003 Supported by the Fundamental Research Funds for the Central Universities.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorWu, Shaohuaen
dc.contributor.authorWu, Xiaozhien
dc.contributor.authorWang, Ruien
dc.contributor.authorLiu, Qingen
dc.contributor.authorGan, Liyongen
dc.date.accessioned2015-08-03T12:18:09Zen
dc.date.available2015-08-03T12:18:09Zen
dc.date.issued2014-12en
dc.identifier.issn09669795en
dc.identifier.doi10.1016/j.intermet.2014.04.022en
dc.identifier.urihttp://hdl.handle.net/10754/563881en
dc.description.abstractEffects 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.en
dc.description.sponsorshipProject Supported by the Natural Science Foundation of China (11104361), Project no. CQDXWL2014003 Supported by the Fundamental Research Funds for the Central Universities.en
dc.publisherElsevier BVen
dc.subjectA. Nickel aluminides, based on NiAlen
dc.subjectB. Brittleness and ductilityen
dc.subjectB. Elastic propertiesen
dc.subjectE. Ab-initio calculationsen
dc.titleEffects of Ni vacancy, Ni antisite, Cr and Pt on the third-order elastic constants and mechanical properties of NiAlen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalIntermetallicsen
dc.contributor.institutionInstitute for Structure and Function, Chongqing University, 401331, Chinaen
dc.contributor.institutionCollege of Materials Science and Engineering, Chongqing University, 400044, Chinaen
kaust.authorGan, Liyongen
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