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Development and application of EAM potentials for Ti, Al and Nb with enhanced planar fault energy of Ti
Cheng, Chao1; Ma, Yunli1; Bao, Qili2; Wang, Xun3; Sun, Jiaxing1; Zhou, Gang2; Wang, Hao2; Liu, Yanxia1; Xu, Dongsheng2
Corresponding AuthorWang, Hao(haowang@imr.ac.cn) ; Liu, Yanxia(ldlyx@163.com)
2020-02-15
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume173Pages:12
AbstractInteratomic potentials of Ti, Al and Nb have been constructed under the embedded-atom method (EAM) framework with focus on defect properties. The parameters of the potential functions are determined by reproducing selected physical properties by the minimum mean square deviation method. The structural stability of Ti, Al and Nb, as well as point and planar defect properties, e.g., vacancy formation energies, surface energies and stacking fault energies, under the present interatomic potentials was examined. The calculated stacking fault energies are 107.54 mJ/m(2) and 207.44 mJ/m(2) for the basal and prism planes of Ti, respectively, and 105 mJ/m(2) for Al. In general, the present potentials reproduce better defect properties compared with previous potentials under the EAM framework and first principles calculations, and thus benefit molecular dynamics simulations on defect properties. In the calculation of dislocation properties, the interatomic potentials in this work are better than that in previous work, which is very rare in EAM potential.
KeywordEAM potentials Dislocation properties Generalized stacking fault energy First-principles Molecular dynamics
Funding OrganizationNational Key Research and Development Program of China
DOI10.1016/j.commatsci.2019.109432
Indexed BySCI
Language英语
Funding ProjectNational Key Research and Development Program of China[2016YFB0701304]
WOS Research AreaMaterials Science
WOS SubjectMaterials Science, Multidisciplinary
WOS IDWOS:000506172700059
PublisherELSEVIER
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/136591
Collection中国科学院金属研究所
Corresponding AuthorWang, Hao; Liu, Yanxia
Affiliation1.Liaoning Univ, Coll Phys, Shenyang 110036, Peoples R China
2.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China
3.Shenyang Jianzhu Univ, Coll Sci, Shenyang 110168, Peoples R China
Recommended Citation
GB/T 7714
Cheng, Chao,Ma, Yunli,Bao, Qili,et al. Development and application of EAM potentials for Ti, Al and Nb with enhanced planar fault energy of Ti[J]. COMPUTATIONAL MATERIALS SCIENCE,2020,173:12.
APA Cheng, Chao.,Ma, Yunli.,Bao, Qili.,Wang, Xun.,Sun, Jiaxing.,...&Xu, Dongsheng.(2020).Development and application of EAM potentials for Ti, Al and Nb with enhanced planar fault energy of Ti.COMPUTATIONAL MATERIALS SCIENCE,173,12.
MLA Cheng, Chao,et al."Development and application of EAM potentials for Ti, Al and Nb with enhanced planar fault energy of Ti".COMPUTATIONAL MATERIALS SCIENCE 173(2020):12.
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