Temperature effects on the generalized planar fault energies and twinnabilities of Al, Ni and Cu: First principles calculations

Handle URI:
http://hdl.handle.net/10754/563562
Title:
Temperature effects on the generalized planar fault energies and twinnabilities of Al, Ni and Cu: First principles calculations
Authors:
Liu, Lili; Wang, Rui; Wu, Xiaozhi; Gan, Liyong; Wei, Qunyi
Abstract:
Based on the quasiharmonic approach from first-principles phonon calculations, the volume versus temperature relations for Al, Ni and Cu are obtained. Using the equilibrium volumes at temperature T, the temperature dependences of generalized planar fault energies have also been calculated by first-principles calculations. It is found that the generalized planar fault energies reduce slightly with increasing temperature. Based on the calculated generalized planar fault energies, the twinnabilities of Al, Ni and Cu are discussed with the three typical criteria for crack tip twinning, grain boundary twinning and inherent twinning at different temperatures. The twinnabilities of Al, Ni and Cu also decrease slightly with increasing temperature. Ni and Cu have the inherent twinnabilities. But, Al does not exhibit inherent twinnability. These results are in agreement with the previous theoretical studies at 0 K and experimental observations at ambient temperature. © 2014 Elsevier B.V. All rights reserved.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Publisher:
Elsevier BV
Journal:
Computational Materials Science
Issue Date:
Jun-2014
DOI:
10.1016/j.commatsci.2014.03.005
Type:
Article
ISSN:
09270256
Sponsors:
The work is supported by the Natural Science Foundation of China (11104361, 11304403) and Project No. CQDXWL2012015 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.authorLiu, Lilien
dc.contributor.authorWang, Ruien
dc.contributor.authorWu, Xiaozhien
dc.contributor.authorGan, Liyongen
dc.contributor.authorWei, Qunyien
dc.date.accessioned2015-08-03T11:54:32Zen
dc.date.available2015-08-03T11:54:32Zen
dc.date.issued2014-06en
dc.identifier.issn09270256en
dc.identifier.doi10.1016/j.commatsci.2014.03.005en
dc.identifier.urihttp://hdl.handle.net/10754/563562en
dc.description.abstractBased on the quasiharmonic approach from first-principles phonon calculations, the volume versus temperature relations for Al, Ni and Cu are obtained. Using the equilibrium volumes at temperature T, the temperature dependences of generalized planar fault energies have also been calculated by first-principles calculations. It is found that the generalized planar fault energies reduce slightly with increasing temperature. Based on the calculated generalized planar fault energies, the twinnabilities of Al, Ni and Cu are discussed with the three typical criteria for crack tip twinning, grain boundary twinning and inherent twinning at different temperatures. The twinnabilities of Al, Ni and Cu also decrease slightly with increasing temperature. Ni and Cu have the inherent twinnabilities. But, Al does not exhibit inherent twinnability. These results are in agreement with the previous theoretical studies at 0 K and experimental observations at ambient temperature. © 2014 Elsevier B.V. All rights reserved.en
dc.description.sponsorshipThe work is supported by the Natural Science Foundation of China (11104361, 11304403) and Project No. CQDXWL2012015 supported by the Fundamental Research Funds for the Central Universities.en
dc.publisherElsevier BVen
dc.subjectFirst-principles methodsen
dc.subjectGeneralized planar fault energyen
dc.subjectTemperatureen
dc.subjectTwinnabilityen
dc.titleTemperature effects on the generalized planar fault energies and twinnabilities of Al, Ni and Cu: First principles calculationsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalComputational Materials Scienceen
dc.contributor.institutionInstitute for Structure and Function, Chongqing University, 401331 Chongqing, Chinaen
dc.contributor.institutionCollege of Materials Science and Engineering, Chongqing University, 400044 Chongqing, Chinaen
kaust.authorGan, Liyongen
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