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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 PublicationACTA METALLURGICA SINICA-ENGLISH LETTERS
Volume33Issue:7Pages:968-974
AbstractConstruction 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.
DOI10.1007/s40195-020-01006-2
WOS IDWOS:000520076500001
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Document Type期刊论文
Identifierhttp://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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