Computational and experimental investigation of refractory high entropy alloy Mo15Nb20Re15Ta30W20
Computational and experimental investigation of refractory high entropy alloy Mo15Nb20Re15Ta30W20
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DOI：
10.1016/j.jmrt.2020.06.036
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发表时间：
2020-07-01
影响因子：
6.4
通讯作者：
Yang, Shizhong
中科院分区：
文献类型：
--
作者：
Bhandari, Uttam;Zhang, Congyan;Yang, Shizhong
本文应用第一性原理密度泛函理论(DFT)方法对Mo20Nb20Re20Ta20W20、Mo15Nb20Re15Ta30W20和Mo15Nb20Re10Ta35W20三种难熔高熵合金(RIA)进行了研究。密度泛函的计算是基于100个原子的超晶胞的大单胞模型，随机分布的五个元素原子。计算并比较了三种大熊猫的力学性能。与其他两种RA相比，Mo15Nb20Re15Ta30W20具有平衡的力学性能和最佳的贵重稀土元素浓度。我们将超晶胞的密度泛函理论与德拜-格鲁内森理论相结合，研究了Mo20Nb20Re20Ta20W20和Mo15Nb20Re15Ta30W20这两种大气团的热性质。选择Mo15Nb20Re15Ta30W20进行进一步的实验探索，并对计算结果进行了比较。实验研究表明，Mo15Nb20Re15Ta30W20为单一的体心立方结构。计算得到的晶体结构、密度、晶格参数和硬度与实验数据相吻合。(C)2020作者(S)。爱思唯尔出版公司(Elsevier B.V.)
In this study, refractory high entropy alloys (RHEAs) Mo20Nb20Re20Ta20W20, Mo15Nb20Re15Ta30W20, and Mo15Nb20Re10Ta35W20 were studied by applying the first-principles density functional theory (DFT) method. The DFT calculation was based on a large unit cell model of 100-atom supercell, with randomly distributed five element atoms. The mechanical properties of all three RHEAs were calculated and compared. Comparing with the other two RHEAs, Mo15Nb20Re15Ta30W20 possesses balanced mechanical properties with an optimized concentration of expensive Re element. We combined the DFT calcu-lations of a supercell with Debye-Gruneisen theory to investigate the thermal properties of the two RHEAs Mo20Nb20Re20Ta20W20 and Mo15Nb20Re15Ta30W20. Mo15Nb20Re15Ta30W20 was selected for further experimental exploration and the computational results were compared. The experimental study shows the existence of a single BCC structure of Mo15Nb20Re15Ta30W20. The crystal structure, density, lattice parameter, and hardness predicted computationally are consistent with the experiment data.(C) 2020 The Author(s). Published by Elsevier B.V.