First-Principles Calculations for Stable beta-Ti-Mo Alloys Using Cluster-Plus-Glue-Atom Model

doi:10.1007/s40195-020-01006-2

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	First-Principles Calculations for Stable beta-Ti-Mo Alloys Using Cluster-Plus-Glue-Atom Model
	Jiang, Fushi 1,4,5; Pang, Chang 2; Zheng, Zhaoyang 3; Wang, Qing 4; Zhao, Jijun 4; Dong, Chuang 4
刊名	ACTA METALLURGICA SINICA-ENGLISH LETTERS
	2020-02-05
卷号	33 期号:7 页码:7
关键词	Solid solution beta-Ti-Mo alloys Short-range order First-principles calculations
ISSN号	1006-7191
DOI	10.1007/s40195-020-01006-2
通讯作者	Dong, Chuang(dong@dlut.edu.cn)
英文摘要	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.
资助项目	National Key Research and Development Program of China[2016YFB0101206] ; Natural Science Foundation of China[11674045]
WOS研究方向	Metallurgy & Metallurgical Engineering
语种	英语
出版者	CHINESE ACAD SCIENCES, INST METAL RESEARCH
WOS记录号	WOS:000520076500001
资助机构	National Key Research and Development Program of China ; Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/137723]
专题	金属研究所_中国科学院金属研究所
通讯作者	Dong, Chuang
作者单位	1.Inner Mongolia Univ Nationalities, Coll Phys & Elect Informat, Tongliao 028043, Peoples R China 2.Dalian Ocean Univ, Coll Marine Sci & Environm, Dalian 116023, Peoples R China 3.China Acad Engn Phys, Inst Fluid Phys, Natl Key Lab Shock Wave & Detonat Phys, Mianyang 621900, Sichuan, Peoples R China 4.Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Elect Beams, Minist Educ, Dalian 116024, Peoples R China 5.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China
推荐引用方式 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.