High-throughput study of atomic mobility in face-centered cubic Ni–Cu–Fe alloys through coupling two-dimensional diffusion simulations and diffusion triple experiments
High-throughput study of atomic mobility in face-centered cubic Ni–Cu–Fe alloys through coupling two-dimensional diffusion simulations and diffusion triple experiments
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通过耦合二维扩散模拟和扩散三重实验高通量研究面心立方Ni-Cu-Fe合金中的原子迁移率
DOI：
10.1016/j.jallcom.2023.168956
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发表时间：
2023-01
影响因子：
6.2
通讯作者：
Xiao-Gang Lu
中科院分区：
文献类型：
--
作者：
Weisen Zheng;Tong Wu;Tao Luo;Xiao-Gang Lu
采用二维扩散模拟和扩散三重实验相结合的高通量方法研究了面心立方Ni-Cu-Fe合金中的原子迁移率。在原子迁移率评估之前，稍微修改fcc和L12相的热力学参数以再现两相之间的相平衡。利用二元子系统的原子迁移率，很好地再现了远离扩散三元组中的三元结合点的一维扩散分布。根据不同退火温度下扩散三元组中心区域的二维成分分布，直接调整三元相互作用参数。的组成和温度依赖的迁移率的可靠性进行了确认，通过比较计算结果与测量的2D组合物的配置文件在本研究中获得的实验扩散数据在文献中，包括示踪剂和互扩散系数，组合物配置文件，和扩散路径的扩散对。比较结果的良好一致性证明了基于二维扩散的高通量方案的可靠性。此外，在Ni-Cu-Fe的情况下，仅需要两个扩散三元组，这与扩散偶方法相比显著提高了效率。这种高通量的计划，预计将显着加快多组分合金的原子迁移率数据库的发展。
A high-throughput scheme coupling two-dimensional (2D) diffusion simulations and diffusion triple experiments was used to evaluate the atomic mobilities in face-centered cubic Ni–Cu–Fe alloys. Before the atomic mobility evaluation, the thermodynamic parameters for the fcc and L12phases were slightly modified to reproduce the phase equilibria between the two phases. The measured one-dimensional diffusion profiles in areas far from the triple conjunction in the diffusion triples were well reproduced using the atomic mobilities for the binary subsystems. The ternary interaction parameters were directly adjusted based on the 2D composition distributions in the central area of the diffusion triples annealed at varying temperatures. The reliability of the composition- and temperature-dependent mobilities was confirmed by comparing the calculated results with both the measured 2D composition profiles obtained in this study and the experimental diffusion data in the literature, including tracer and interdiffusion coefficients, composition profiles, and diffusion paths of diffusion couples. The good agreement of the comparison results demonstrated the reliability of the high-throughput scheme based on 2D diffusion. Moreover, only two diffusion triples were required in the case of Ni–Cu–Fe, which dramatically improved efficiency in comparison to the diffusion couple method. This high-throughput scheme is expected to significantly accelerate the development of atomic mobility databases for multicomponent alloys.
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影响因子：
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DOI：
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