Construction and application of multi-element EAM potential (Ni-Al-Re) in gamma/gamma ' Ni-based single crystal superalloys

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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
发表期刊	Modelling and Simulation in Materials Science and Engineering
ISSN	0965-0393
卷号	21 期号:1
摘要	Based 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
部门归属	[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
关键词	Embedded-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
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71194
专题	中国科学院金属研究所
推荐引用方式 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).