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Site preference of S-doping and its influence on the properties of a Ni/Ni3Al interface
Peng, L.1,2; Peng, P.1; Wen, D. D.1; Liu, Y. G.2; Wei, H.3; Sun, X. F.3; Hu, Z. Q.3
Corresponding AuthorPeng, L.()
2011-09-01
Source PublicationMODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
ISSN0965-0393
Volume19Issue:6Pages:16
AbstractA first-principles investigation of the doping effects of S on the properties of a Ni/Ni3Al interface is conducted. S-doping is found to be energetically permissible either at sub-lattice sites or at octahedral interstitial centers, and S atoms prefer to substitute host atoms, especially Ni atoms, at the coherent (0 0 2)gamma/gamma' layer. Among octahedral interstitial centers, the most favorable condition is the S segregation onto an octahedral interstice bounded by 6 Ni atoms at the coherent interfacial layer. The calculation of Griffith rupture work Wand local bond overlap population shows that S-doping not only reduces the rupture strength of the Ni/Ni3Al interface, especially at preferentially occupied sites, but also causes the inter-phase fracture mode and site to be changed. Doping with the trace element sulfur is indeed deleterious for the strengthening of the Ni/Ni3Al interface; however, the segregation of S-doping onto the octahedral interstitial sites at the (0 0 1)gamma or the coherent (0 0 2)gamma/gamma' layer is demonstrated to be profitable for improvement of the local toughness of the Ni/Ni3Al interface to some extent, particularly in their inter-phase fracture regions. The S-induced embrittlement of the Ni/Ni3Al interface can be attributed to a variation in atomic bonding energy. As S replaces Ni at the (0 0 1)gamma layer or located at the octahedral interstices at the (0 0 1)gamma layer or the coherent (0 0 2)gamma/gamma' layer, the large local elastic strain energy in the inter-phase fracture regions should be responsible for the change in the inter-phase fracture sites.
Funding OrganizationNational Natural Science Foundation of China ; Major State Basic Research Development Program of China
DOI10.1088/0965-0393/19/6/065002
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Foundation of China[50771044] ; National Natural Science Foundation of China[51071065] ; National Natural Science Foundation of China[U1037601] ; Major State Basic Research Development Program of China[2010CB631206]
WOS Research AreaMaterials Science ; Physics
WOS SubjectMaterials Science, Multidisciplinary ; Physics, Applied
WOS IDWOS:000294048100002
PublisherIOP PUBLISHING LTD
Citation statistics
Cited Times:12[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/107226
Collection中国科学院金属研究所
Corresponding AuthorPeng, L.
Affiliation1.Hunan Univ, Sch Mat Sci & Engn, Changsha 410082, Hunan, Peoples R China
2.Hunan Univ, Coll Environm Sci & Engn, Changsha 410082, Hunan, Peoples R China
3.Chinese Acad Sci, Superalloy Div, Inst Met Res, Shenyang 110016, Peoples R China
Recommended Citation
GB/T 7714
Peng, L.,Peng, P.,Wen, D. D.,et al. Site preference of S-doping and its influence on the properties of a Ni/Ni3Al interface[J]. MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING,2011,19(6):16.
APA Peng, L..,Peng, P..,Wen, D. D..,Liu, Y. G..,Wei, H..,...&Hu, Z. Q..(2011).Site preference of S-doping and its influence on the properties of a Ni/Ni3Al interface.MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING,19(6),16.
MLA Peng, L.,et al."Site preference of S-doping and its influence on the properties of a Ni/Ni3Al interface".MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING 19.6(2011):16.
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