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

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Acta Metallurgica Sinica (English Letters) Aims and scope

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.

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Acknowledgements

The work was financially supported by the National Key Research and Development Program of China (Grant No. 2016YFB0101206) and the Natural Science Foundation of China (Grant No. 11674045).

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Authors and Affiliations

  1. Key Laboratory of Materials Modification by Laser, Ion and Electron Beams (Ministry of Education), Dalian University of Technology, Dalian, 116024, China

    Fushi Jiang, Qing Wang, Jijun Zhao & Chuang Dong

  2. College of Physics and Electronic Information, Inner Mongolia University for Nationalities, Tongliao, 028043, China

    Fushi Jiang

  3. Institute of Metal Research, Chinese Academy of Sciences, Shenyang, 110016, China

    Fushi Jiang

  4. College of Marine Science and Environment, Dalian Ocean University, Dalian, 116023, China

    Chang Pang

  5. National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang, 621900, China

    Zhaoyang Zheng

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  1. Fushi Jiang
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  2. Chang Pang
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  3. Zhaoyang Zheng
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  4. Qing Wang
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Correspondence to Chuang Dong.

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Jiang, F., Pang, C., Zheng, Z. et al. First-Principles Calculations for Stable β-Ti–Mo Alloys Using Cluster-Plus-Glue-Atom Model. Acta Metall. Sin. (Engl. Lett.) 33, 968–974 (2020). https://doi.org/10.1007/s40195-020-01006-2

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  • DOI: https://doi.org/10.1007/s40195-020-01006-2

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