| First-Principles Calculations for Stable beta-Ti-Mo Alloys Using Cluster-Plus-Glue-Atom Model | |
| Jiang, Fushi1,2,3; Pang, Chang4; Zheng, Zhaoyang5; Wang, Qing1; Zhao, Jijun1; Dong, Chuang1 | |
| Corresponding Author | Dong, Chuang(dong@dlut.edu.cn) |
| 2020-02-05 | |
| Source Publication | ACTA METALLURGICA SINICA-ENGLISH LETTERS
 |
| ISSN | 1006-7191 |
| Volume | 33Issue:7Pages:7 |
| Abstract | Construction of suitable structural models in order to account for chemical short-range orders is the reason behind the difficult multi-scale computational simulation methods for solid solutions. Herein, using Ti-Mo alloys as representative, we used our cluster-plus-glue-atom model to address the chemical short-range orders for body-center cubic lattice. In accordance with the atomic interaction mode, an Mo solute atom would prefer 14 Ti solvent atoms as its nearest neighbors, forming a rhombic-dodecahedral cluster, and some next outer-shell Mo and Ti atoms would serve as the glue atoms, which is formulated as [Mo-Ti-14](Mo,Ti)(x). The number of glue atoms x corresponds to different spatial distribution of the clusters. One of the formula having good stability is [Mo-Ti-14]Mo, i.e., with one Mo as the glue atom. To verify its stability, mechanical properties and electronic density of state are obtained using the first-principles calculations and the Young's modulus agrees with the experimental values. Also the formulated structural unit [Mo-Ti-14]Mo is indeed verified by the cluster expansion method. This work then confirms the existence of simple structural unit covering the nearest neighbors and a few next outer-shell atoms for the Ti-Mo alloy of high structural stability. |
| Keyword | Solid solution beta-Ti-Mo alloys Short-range order First-principles calculations |
| Funding Organization | National Key Research and Development Program of China ; Natural Science Foundation of China |
| DOI | 10.1007/s40195-020-01006-2 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National Key Research and Development Program of China[2016YFB0101206] ; Natural Science Foundation of China[11674045] |
| WOS Research Area | Metallurgy & Metallurgical Engineering |
| WOS Subject | Metallurgy & Metallurgical Engineering |
| WOS ID | WOS:000520076500001 |
| Publisher | CHINESE ACAD SCIENCES, INST METAL RESEARCH |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/137725 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Dong, Chuang |
| Affiliation | 1.Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Elect Beams, Minist Educ, Dalian 116024, Peoples R China 2.Inner Mongolia Univ Nationalities, Coll Phys & Elect Informat, Tongliao 028043, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China 4.Dalian Ocean Univ, Coll Marine Sci & Environm, Dalian 116023, Peoples R China 5.China Acad Engn Phys, Inst Fluid Phys, Natl Key Lab Shock Wave & Detonat Phys, Mianyang 621900, Sichuan, Peoples R China |
| Recommended Citation GB/T 7714 | Jiang, Fushi,Pang, Chang,Zheng, Zhaoyang,et al. First-Principles Calculations for Stable beta-Ti-Mo Alloys Using Cluster-Plus-Glue-Atom Model[J]. ACTA METALLURGICA SINICA-ENGLISH LETTERS,2020,33(7):7. |
| APA | Jiang, Fushi,Pang, Chang,Zheng, Zhaoyang,Wang, Qing,Zhao, Jijun,&Dong, Chuang.(2020).First-Principles Calculations for Stable beta-Ti-Mo Alloys Using Cluster-Plus-Glue-Atom Model.ACTA METALLURGICA SINICA-ENGLISH LETTERS,33(7),7. |
| MLA | Jiang, Fushi,et al."First-Principles Calculations for Stable beta-Ti-Mo Alloys Using Cluster-Plus-Glue-Atom Model".ACTA METALLURGICA SINICA-ENGLISH LETTERS 33.7(2020):7. |
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