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Molecular dynamics simulations of influence of Re on lattice trapping and fracture stress of cracks in Ni
Z. G. Liu; C. Y. Wang; T. Yu
2014
Source PublicationComputational Materials Science
ISSN0927-0256
Volume83Pages:196-206
AbstractThe influence of Re on the lattice trapping and fracture stress of the five orientation cracks in Ni was investigated using the molecular dynamics (MD) method, with a Ni-Al-Re embedded-atom-method potential. The MD simulations showed that the range (S) of lattice trapping for different crack orientations was small, regardless of the addition of Re. With the addition of 3 at.% or 6 at.% Re, the lower and upper trapping limits (K-IC(+/-)) increased noticeably and exceeded the theoretical Griffith load. This means that Re-Ni interatomic interactions can prevent the breaking of atomic bonds and can heal cracks. With the addition of Re, the largest and smallest fracture stresses occurred in the (010)[101] and (100)[010] crack systems, respectively. The MD simulations also showed that in dilute and concentrated Ni (Re) solid solutions, the ranges (R) over which Re atoms restrained the jumps in the bond lengths of atom pairs in neighbouring regions were different. R was proportional to K-IC(+/-). In addition, kinks in crack fronts were found not to affect S and R. (C) 2013 Elsevier B. V. All rights reserved.
description.department[liu, zheng-guang ; wang, chong-yu ; yu, tao] cent iron & steel res inst, beijing 100081, peoples r china. [wang, chong-yu] tsinghua univ, dept phys, beijing 100084, peoples r china. [wang, chong-yu] acad sinica, int ctr mat phys, shenyang 110016, peoples r china. [liu, zheng-guang] north univ china, dept phys, taiyuan 030051, peoples r china. ; wang, cy (reprint author), tsinghua univ, dept phys, beijing 100084, peoples r china. ; guang212@163.com ; cywang@mail.tsinghua.edu.cn ; ytao012345@163.com
KeywordFracture Lattice Trapping Molecular Dynamics Ni (Re) Solid Solution Total-energy Calculations Wave Basis-set Brittle-fracture Hydrogen Embrittlement Metals Propagation Impurities Cleavage Defects Silicon
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Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/72393
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
Z. G. Liu,C. Y. Wang,T. Yu. Molecular dynamics simulations of influence of Re on lattice trapping and fracture stress of cracks in Ni[J]. Computational Materials Science,2014,83:196-206.
APA Z. G. Liu,C. Y. Wang,&T. Yu.(2014).Molecular dynamics simulations of influence of Re on lattice trapping and fracture stress of cracks in Ni.Computational Materials Science,83,196-206.
MLA Z. G. Liu,et al."Molecular dynamics simulations of influence of Re on lattice trapping and fracture stress of cracks in Ni".Computational Materials Science 83(2014):196-206.
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