Development and application of EAM potentials for Ti, Al and Nb with enhanced planar fault energy of Ti
文献类型：期刊论文
| 作者 | Cheng, Chao1; Ma, Yunli1; Bao, Qili3; Wang, Xun2; Sun, Jiaxing1; Zhou, Gang3; Wang, Hao3; Liu, Yanxia1; Xu, Dongsheng3 |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000506172700059 |
| 出版者 | ELSEVIER |
| 资助机构 | National Key Research and Development Program of China |
| 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.Liaoning Univ, Coll Phys, Shenyang 110036, Peoples R China 2.Shenyang Jianzhu Univ, Coll Sci, Shenyang 110168, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shenyang 110016, 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. |
入库方式： OAI收割
来源：金属研究所
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