郭俊逸同学在 Comp Mater Sci 期刊发表论文

由郭俊逸同学参与完成的题目为“Atomistic simulation of local chemical order in NbTiZrMoV high entropy alloy based on a newly-developed interatomic potential”的论文被期刊Computational Materials Science接收。

本文针对NbTiZrMoV五元高熵合金体系，以第一性原理计算的二元、三元合金体系的平衡晶格常数和生成焓为拟合目标，使用粒子群优化算法，以2NN MEAM势模型为基础实现了高精度势函数的构建。在此基础上，使用混合MC/MD方法对300 K和1000 K温度下等摩尔比NbTiZrMoV五元系高熵合金中的微观结构演化进行模拟。结果表明，该合金体系中Zr-V原子对会形成B2结构的聚集形态，对该合金的相变具有重要意义。另外，该文也揭示了短程有序和晶格畸变之间的演变关系。

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该文章基本信息如下：

  • 标题：Atomistic simulation of local chemical order in NbTiZrMoV high entropy alloy based on a newly-developed interatomic potential

  • 作者：Xianbao Duan*, Junyi Guo, Liuqing Chen, Zhipeng Zhang, Xiusong Huang*, Lehua Liu, Bin Shan

  • 摘要：Numerous studies have demonstrated the importance of local chemical order (LCO) in influencing the mechanical properties of high entropy alloys (HEAs). However, experimental investigation of LCO remains a challenging task. In this paper, the potential parameters for NbTiZrMoV system based on the modified embedded atom method are determined by fitting the lattice constants and formation enthalpies of various binary and ternary alloys. A comparison with the results from first-principles calculations shows that the newly-developed potential has a relatively high accuracy. A hybrid MD/MC simulation is performed using the newly-developed potential to investigate the microstructural evolution of equimolar NbTiZrMoV HEA at room temperature. The simulation results show that clustering and dispersion of different elemental pairs can occur after prolonged annealing. Additionally, the Zr-V pair is observed to form LCOs with B2 structure, which may be an early stage of the experimentally observed Laves phase. Furthermore, the simulation results reveal a relationship between LCO and lattice distortion, indicating that an increase in LCO can lead to a decrease in lattice distortion, which is a significant factor in the investigation of HEA mechanical properties.

  • 期刊：Computational Materials Science

  • 链接：https://www.sciencedirect.com/science/article/pii/S092702562300263X

Computational Materials Science 影响因子在2022年影响因子为3.572，在中科院分区中属于工程技术大类3区期刊。