Development and application of EAM potentials for Ti, Al and Nb with enhanced planar fault energy of Ti

doi:10.1016/j.commatsci.2019.109432

CORC > 金属研究所 > 中国科学院金属研究所

	Development and application of EAM potentials for Ti, Al and Nb with enhanced planar fault energy of Ti
	Cheng, Chao 2; Ma, Yunli 2; Bao, Qili 1; Wang, Xun 3; Sun, Jiaxing 2; Zhou, Gang 1; Wang, Hao 1; Liu, Yanxia 2; Xu, Dongsheng 1
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2020-02-15
卷号	173 页码:12
关键词	EAM potentials Dislocation properties Generalized stacking fault energy First-principles Molecular dynamics
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2019.109432
通讯作者	Wang, Hao(haowang@imr.ac.cn) ; Liu, Yanxia(ldlyx@163.com)
英文摘要	Interatomic 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.
资助项目	National Key Research and Development Program of China[2016YFB0701304]
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000506172700059
资助机构	National Key Research and Development Program of China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/136590]
专题	金属研究所_中国科学院金属研究所
通讯作者	Wang, Hao; Liu, Yanxia
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China 2.Liaoning Univ, Coll Phys, Shenyang 110036, Peoples R China 3.Shenyang Jianzhu Univ, Coll Sci, Shenyang 110168, Peoples R China
推荐引用方式 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.