First-Principles Calculations for Stable β-Ti–Mo Alloys Using Cluster-Plus-Glue-Atom Model
来源期刊：Acta Metallurgica Sinica2020年第7期
论文作者：Fushi Jiang Chang Pang Zhaoyang Zheng Qing Wang Jijun Zhao Chuang Dong
文章页码：968 - 974
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-Ti14]（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-Ti14]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-Ti14]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 outershell atoms for the Ti-Mo alloy of high structural stability.
Fushi Jiang1,2,3，Chang Pang4，Zhaoyang Zheng5，Qing Wang1，Jijun Zhao1，Chuang Dong1
1. Key Laboratory of Materials Modifi cation by Laser, Ion and Electron Beams (Ministry of Education),Dalian University of Technology2. College of Physics and Electronic Information,Inner Mongolia University for Nationalities3. Institute of Metal Research,Chinese Academy of Sciences4. College of Marine Science and Environment,Dalian Ocean University5. National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics,China Academy of Engineering Physics
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-Ti14]（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-Ti14]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-Ti14]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 outershell atoms for the Ti-Mo alloy of high structural stability.
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