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A newly developed interatomic potential of Nb−Al−Ti ternary systems for high-temperature applications

适于高温应用的Nb−Al−Ti三元系新原子间势场

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Abstract

Nb-doped TiAl alloys exhibit excellent mechanical properties at high temperatures, and the underlying mechanism and optimal doping amount remain elusive. Molecular dynamics simulation is helpful to clarify these problems, but most of the existing interatomic potentials are limited to the Ti−Al binary system and lack interatomic potentials for doped alloys. Here, an interatomic potential of Nb−Al−Ti ternary systems based on the modified embedded-atom method was developed. The ternary potential can accurately predict the structure and thermodynamic properties of the Nb−Al−Ti system. The potential shows that the optimal Nb content for high-temperature strength-ductility synergy of TiAl single crystals is 8%, consistent with the amount of miracle synthesis of TiAl single crystals. Tensile simulations further show that the developed potential can make an effective prediction at high temperatures, indicating the potential for the development and applications of high-temperature Nb−Al−Ti ternary systems.

摘要

铌(Nb)掺杂的TiAl合金在高温下具有优异的力学性能, 但其机理和最佳掺杂量尚不清楚. 分子动力学模拟有助于澄清这些问题, 但现有的原子间势场大多局限于Ti−Al二元体系, 缺乏适用于掺杂合金的原子间势场. 文章基于改进的嵌入原子法, 建立了Nb−Al−Ti三元系的原子间势场. 三元势能很好地预测Nb−Al−Ti体系的结构及其热力学性质. 电位分析表明, TiAl单晶高温强塑性协同效应的最佳Nb含量为8%, 与TiAl单晶的合成量一致. 拉伸模拟进一步表明本文所发展的电位可以有效预测材料在高温下的力学性能, 显示了高温Nb−Al−Ti三元系的发展和应用潜力.

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Authors and Affiliations

  1. State Key Laboratory of Mechanics and Control of Mechanical Structures, Key Laboratory for Intelligent Nano Materials and Devices of Ministry of Education, Institute for Frontier Science, Nanjing University of Aeronautics and Astronautics, Nanjing, 210016, China

    Henggao Xiang  (相高恒) & Wanlin Guo  (郭万林)

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  1. Henggao Xiang  (相高恒)
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  2. Wanlin Guo  (郭万林)
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Correspondence to Wanlin Guo  (郭万林).

Additional information

This work was supported by the National Key Research and Development Program of China (Grant No. 2019YFA0705400), National Natural Science Foundation of China (Grant Nos. 51535005, 51731006, and 51771093), the Research Fund of State Key Laboratory of Mechanics and Control of Mechanical Structures (Grant Nos. MCMS-I-0418K01, MCMS-I-0419K01), the Fundamental Research Funds for the Central Universities (Grant Nos. NZ2020001, NC2018001, NP2019301, NJ2019002, and 30919011295), and the Project Funded by the Priority Academic Program Development of Jiangsu Higher Education Institutions.

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Xiang, H., Guo, W. A newly developed interatomic potential of Nb−Al−Ti ternary systems for high-temperature applications. Acta Mech. Sin. 38, 121451 (2022). https://doi.org/10.1007/s10409-022-09007-x

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