【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 clus
【机 构】
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Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Ministry of Education), D
论文部分内容阅读
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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