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Construction and application of multi-element EAM potential (Ni-Al-Re) in gamma/gamma ' Ni-based single crystal superalloys
J. P. Du; C. Y. Wang; T. Yu
2013
Source PublicationModelling and Simulation in Materials Science and Engineering
ISSN0965-0393
Volume21Issue:1
AbstractBased on experiments and first-principles calculations, a Ni-Al-Re system embedded atom method (EAM) potential is constructed for the gamma(Ni)/gamma'(Ni3Al) superalloy. The contribution of the inner elastic constants is considered in the fitting of Re with a hexagonal close-packed structure. Using this potential, point defects, planar defects and lattice misfit of gamma(Ni) and gamma'(Ni3Al) are investigated. The interaction between Re and the misfit dislocation of the gamma(Ni)/gamma'(Ni3Al) system is also calculated. We conclude that the embedding energy has an important effect on the properties of the alloys, such as the planar fault energies of Ni3Al, by considering the relationship between the charge transfer calculated from first-principles, the elastic constants of Ni3Al and the host electron density of the EAM potential. The multi-element potential predicts that Re does not form clusters in gamma(Ni), which is consistent with recent experiments and first-principles calculations. Online supplementary data available from stacks.iop.org/MSMSE/21/015007/mmedia
description.department[du, j. p. ; wang, c. y. ; yu, t.] cent iron & steel res inst, beijing 100081, peoples r china. [wang, c. y.] tsinghua univ, dept phys, beijing 100084, peoples r china. [wang, c. y.] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china. ; du, jp (reprint author), cent iron & steel res inst, beijing 100081, peoples r china. ; cywang@mail.tsinghua.edu.cn
KeywordEmbedded-atom-method Molecular-dynamics Simulation Misfit Dislocation Networks Nickel-based Superalloy Gamma'-phase Interatomic Potentials Positron-annihilation Hcp Metals Ni3al Interface
URL查看原文
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/71194
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
J. P. Du,C. Y. Wang,T. Yu. Construction and application of multi-element EAM potential (Ni-Al-Re) in gamma/gamma ' Ni-based single crystal superalloys[J]. Modelling and Simulation in Materials Science and Engineering,2013,21(1).
APA J. P. Du,C. Y. Wang,&T. Yu.(2013).Construction and application of multi-element EAM potential (Ni-Al-Re) in gamma/gamma ' Ni-based single crystal superalloys.Modelling and Simulation in Materials Science and Engineering,21(1).
MLA J. P. Du,et al."Construction and application of multi-element EAM potential (Ni-Al-Re) in gamma/gamma ' Ni-based single crystal superalloys".Modelling and Simulation in Materials Science and Engineering 21.1(2013).
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