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

10$
ARTICLE DOWNLOAD

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

10$

Fushi Jiang, Chang Pang, Zhaoyang Zheng, Qing Wang, Jijun Zhao & Chuang Dong 

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–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 outer-shell atoms for the Ti–Mo alloy of high structural stability.

Only units of this product remain
Year 2020
Language English
Format PDF
DOI 10.1007/s40195-020-01006-2