IMR OpenIR
Calculation of bulk modulus of titanium alloys by first principles electronic structure theory
Song, Y; Yang, R; Li, D; Hu, ZQ; Guo, ZX
Corresponding AuthorGuo, ZX()
1999
Source PublicationJOURNAL OF COMPUTER-AIDED MATERIALS DESIGN
ISSN0928-1045
Volume6Issue:2-3Pages:355-362
AbstractA theoretical study of the electronic structure and binding energy of some hypothetical Ti-X alloys was carried out using a first-principles discrete variational cluster method. The formation energy of an alloying atom in solution of titanium was estimated based on such calculations, and the case of multi-constituent practical Ti alloys was considered in the dilute limit by a linear superimposition approach. The influences of alloying additions on the bulk modulus of the alloys were evaluated from the variation of the formation energy The calculated moduli of the Ti alloys were found to vary linearly with the experimental values. This indicates that the present approach is appropriate for the simulation of modulus of titanium alloys.
Keywordelectronic structure first principles modulus titanium alloy
Indexed BySCI
Language英语
WOS Research AreaComputer Science ; Materials Science
WOS SubjectComputer Science, Interdisciplinary Applications ; Materials Science, Multidisciplinary
WOS IDWOS:000088287400024
PublisherKLUWER ACADEMIC PUBL
Citation statistics
Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/109272
Collection中国科学院金属研究所
Corresponding AuthorGuo, ZX
Affiliation1.Univ London Queen Mary & Westfield Coll, Dept Mat, IRC Biomat, London E1 4NS, England
2.Chinese Acad Sci, Titanium Alloy Lab, Met Res Inst, Shenyang 110015, Peoples R China
3.Chinese Acad Sci, State Key Lab Rapidly Solidified Nonequilibrium A, Met Res Inst, Shenyang 110015, Peoples R China
Recommended Citation
GB/T 7714
Song, Y,Yang, R,Li, D,et al. Calculation of bulk modulus of titanium alloys by first principles electronic structure theory[J]. JOURNAL OF COMPUTER-AIDED MATERIALS DESIGN,1999,6(2-3):355-362.
APA Song, Y,Yang, R,Li, D,Hu, ZQ,&Guo, ZX.(1999).Calculation of bulk modulus of titanium alloys by first principles electronic structure theory.JOURNAL OF COMPUTER-AIDED MATERIALS DESIGN,6(2-3),355-362.
MLA Song, Y,et al."Calculation of bulk modulus of titanium alloys by first principles electronic structure theory".JOURNAL OF COMPUTER-AIDED MATERIALS DESIGN 6.2-3(1999):355-362.
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