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| First-Principles Calculations for Stable beta-Ti-Mo Alloys Using Cluster-Plus-Glue-Atom Model | |
| Jiang, Fushi; Pang, Chang; Zheng, Zhaoyang; Wang, Qing; Zhao, Jijun; Dong, Chuang | |
| 2020-07-01 | |
| Source Publication | ACTA METALLURGICA SINICA-ENGLISH LETTERS
 |
| Volume | 33Issue:7Pages:968-974 |
| 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. |
| DOI | 10.1007/s40195-020-01006-2 |
| WOS ID | WOS:000520076500001 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/83140 |
| Collection | 中国科学院金属研究所 |
| 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):968-974. |
| 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),968-974. |
| 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):968-974. |
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