Alloying Effect on Elastic and Mechanical Properties of Refractory Medium-Entropy Alloys from First-Principles Calculations
文献类型：期刊论文
| 作者 | Liu, Pengjing1; Zhang, Hualei1,3; Hu, Qingmiao2; Ding, Xiangdong1; Sun, Jun1 |
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
 |
| 出版日期 | 2023-05-31 |
| 卷号 | 127期号:23页码:11353-11368 |
| ISSN号 | 1932-7447 |
| DOI | 10.1021/acs.jpcc.3c02390 |
| 通讯作者 | Zhang, Hualei(hualei@xjtu.edu.cn) |
| 英文摘要 | There is still a challenge to rapidly and accuratelyacquire thecomposition dependence of mechanical properties of multi-principalelement alloys due to their huge composition space and complex electronicstructures. Aiming to straightforwardly tune the mechanical propertiesthrough alloying, we systematically calculate the elastic and mechanicalproperties for four selected body-centered-cubic (bcc) Ti-Nb-M(M = Zr, Mo, Sn, Ta) refractory medium-entropy alloys (RMEAs) usinga first-principles method. It is shown that the elastic stabilityof the bcc RMEAs can be significantly (weakly) improved with the increasein Nb, Mo, and Ta (Sn) content, but it is insensitive to Zr. The elasticstability, elastic modulus, hardness, and strength generally enhance,whereas Pugh's ratio and Zener anisotropy (A (Z)) decrease with the increase in valence electron concentration.Additionally, there is a correlation between the magnitude of the A (Z) and the shape of the single-crystal Young'smodulus (E ([hkl])). Thelargest (smallest) E ([hkl]) appears in the () direction. Particularly,themost isotropic Ti60Nb20Mo20 has thehighest hardness and strength among all the Ti-Nb-Malloys. Moreover, the change of elastic properties induced by alloyingis related to the change of density of states. This work sheds deeplight on the design of high-performance Ti-based multi-principal elementalloys. |
| 资助项目 | National Natural Science Foundation of China[51871175] ; Key Laboratory of Shaanxi Province ; National Key Research and Development Program of China[BP0618008] ; 111 project 2.0[2021LHM-KFKT005] ; [2022YFB3505301] |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:001011086600001 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | National Natural Science Foundation of China ; Key Laboratory of Shaanxi Province ; National Key Research and Development Program of China ; 111 project 2.0 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/178333]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Zhang, Hualei |
| 作者单位 | 1.Xi An Jiao Tong Univ, Frontier Inst Sci & Technol, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China 2.Chinese Acad Sci, Inst Met Res, 72 Wenhua Rd, Shenyang 110016, Peoples R China 3.Xi An Jiao Tong Univ, Coll Stomatol, Key Lab Shaanxi Prov Craniofacial Precis Med Res, Xian 710049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu, Pengjing,Zhang, Hualei,Hu, Qingmiao,et al. Alloying Effect on Elastic and Mechanical Properties of Refractory Medium-Entropy Alloys from First-Principles Calculations[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2023,127(23):11353-11368. |
| APA | Liu, Pengjing,Zhang, Hualei,Hu, Qingmiao,Ding, Xiangdong,&Sun, Jun.(2023).Alloying Effect on Elastic and Mechanical Properties of Refractory Medium-Entropy Alloys from First-Principles Calculations.JOURNAL OF PHYSICAL CHEMISTRY C,127(23),11353-11368. |
| MLA | Liu, Pengjing,et al."Alloying Effect on Elastic and Mechanical Properties of Refractory Medium-Entropy Alloys from First-Principles Calculations".JOURNAL OF PHYSICAL CHEMISTRY C 127.23(2023):11353-11368. |
入库方式： OAI收割
来源：金属研究所
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