A deep insight into the mechanical properties of Mg-Sc alloys through DFT
文献类型：期刊论文
| 作者 | Zhao, Wenbin3,4; Zhao, Yi4; Tian, Xiaohua2; Tan, Changlong4; Zhang, Kun1 |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2023-10-25 |
| 卷号 | 230页码:6 |
| 关键词 | Lightweight shape memory alloy Martensitic transformation Rare earth elements Mechanical properties Mg-Sc alloy |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2023.112495 |
| 通讯作者 | Tan, Changlong(changlongtan@hrbust.edu.cn) ; Zhang, Kun(kzhang@imr.ac.cn) |
| 英文摘要 | Mg-Sc alloy is the lightest shape-memory alloy (SMA) discovered so far, offering a new material platform for lightweight SMAs. The main challenge for this system is to reveal its micro-mechanism and tune its performance for practical applications. In this work, we conducted the first-principles calculations to investigate the mechanical properties of Mg-Sc alloys. The effect of Sc content on the martensitic transformation behavior by combining dynamical stability, phonon dispersion and Fermi surfaces analyses were examined. We found that the Sc content should be neither below 15.625 at.% nor above 21.875 at.% to ensure the electronic structure and lattice dynamics stability. The effects of Sc content and rare-earth elements doping on the hardness of Mg-Sc alloys were also explored. We demonstrated that Gd doping can enhance the hardness of Mg-Sc alloys due to the strong interatomic interactions. Our results provide a solid basis for designing high-hardness Mg-Sc-based lightweight SMAs. |
| 资助项目 | National Natural Science Foundation of China[52001101] ; National Natural Science Foundation of China[51971085] ; National Natural Science Foundation of China[52271172] ; Heilongjiang Postdoctoral Foundation[LBH-Z22192] ; Fundamental Research Foundation for Universities of Heilongjiang Province[2022-KYYWF-0132] ; Heilongjiang Provincial Natural Science Foundation of China[YQ2022112] |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:001074390600001 |
| 出版者 | ELSEVIER |
| 资助机构 | National Natural Science Foundation of China ; Heilongjiang Postdoctoral Foundation ; Fundamental Research Foundation for Universities of Heilongjiang Province ; Heilongjiang Provincial Natural Science Foundation of China |
| 源URL | [http://ir.imr.ac.cn/handle/321006/179265]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Tan, Changlong; Zhang, Kun |
| 作者单位 | 1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 2.Harbin Univ Sci & Technol, Sch Elect & Elect Engn, Harbin 150080, Peoples R China 3.Harbin Univ Sci & Technol, Sch Mech & Power Engn, Harbin 150080, Peoples R China 4.Harbin Univ Sci & Technol, Sch Mat Sci & Chem Engn, Harbin 150080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Wenbin,Zhao, Yi,Tian, Xiaohua,et al. A deep insight into the mechanical properties of Mg-Sc alloys through DFT[J]. COMPUTATIONAL MATERIALS SCIENCE,2023,230:6. |
| APA | Zhao, Wenbin,Zhao, Yi,Tian, Xiaohua,Tan, Changlong,&Zhang, Kun.(2023).A deep insight into the mechanical properties of Mg-Sc alloys through DFT.COMPUTATIONAL MATERIALS SCIENCE,230,6. |
| MLA | Zhao, Wenbin,et al."A deep insight into the mechanical properties of Mg-Sc alloys through DFT".COMPUTATIONAL MATERIALS SCIENCE 230(2023):6. |
入库方式： OAI收割
来源：金属研究所
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