Temperature effects on the generalized planar fault energies and twinnabilities of Al, Ni and Cu: First principles calculations
KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
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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.
SponsorsThe 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.
JournalComputational Materials Science