Influence of compositional complexity on species diffusion behavior in high-entropy solid-solution alloys
Influence of compositional complexity on species diffusion behavior in high-entropy solid-solution alloys
复制标题
DOI：
10.1557/s43578-022-00545-x
复制
发表时间：
2022-04
影响因子：
2.7
通讯作者：
Axel Seoane;D. Farkas;X. Bai
中科院分区：
文献类型：
--
作者：
Axel Seoane;D. Farkas;X. Bai
详细的比较分子动力学模拟的扩散过程中的模型五元等原子FeNiCrCoCu FCC合金。空位辅助扩散的统计技术进行了研究，获得分布的空位形成和迁移能量值。此外，空位迁移模拟在高温下使用分子动力学和监测均方位移随时间的推移。为了评估组成复杂性的作用，将结果与合金的每个纯单独组分中的相应模拟以及相应的“平均原子”势进行比较，其具有与合金相似的性质，但没有组成随机性。比较表明，在随机合金中的扩散动力学并不慢于平均原子材料或平均的成分，这表明组成波动并不总是导致“缓慢”扩散。结果与实验数据进行了比较，在类似的高熵合金的自扩散。
Detailed comparative molecular dynamics simulations of the diffusion process in a model quinary equiatomic FeNiCrCoCu FCC alloy are presented. Vacancy-assisted diffusion is studied by a statistical technique obtaining distributions of vacancy formation and migration energy values. In addition, vacancy migration is simulated using molecular dynamics at high temperatures and monitoring mean square displacements over time. To assess the role of compositional complexity, the results are compared to corresponding simulations in each of the pure individual components of the alloy as well as the corresponding “average atom” potential, with similar properties to the alloy but no compositional randomness. The comparison shows that the diffusion kinetics in the random alloy is not slower than in the average atom material or the average of the components, indicating that compositional fluctuations do not always result in “sluggish” diffusion. The results are compared with experimental data for self-diffusion in similar high-entropy alloys.