A Modified Embedded-Atom Potential for Fe-Cr-Si Alloys
A Modified Embedded-Atom Potential for Fe-Cr-Si Alloys
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DOI：
10.1021/acs.jpcc.1c07021
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发表时间：
2021-10
期刊：
影响因子：
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通讯作者：
Shiddartha Paul;Mario Muralles;D. Schwen;M. Short;K. Momeni
中科院分区：
文献类型：
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作者：
Shiddartha Paul;Mario Muralles;D. Schwen;M. Short;K. Momeni
我们提出了一种改进的嵌入原子方法(MEAM)，用于Fe-Cr-Si三元体系。这些合金具有优异的耐腐蚀性和抗裂性，使其成为几种工程应用的候选材料，如事故容错燃料包壳。我们用多目标优化方法对Fe-Cr-Si的弹性常数、基态能量和结构参数进行了从头算匹配。通过与密度泛函理论(DFT)或实验研究获得的一系列文献值的拟合，对势进行了参数化。所开发的势被用于分子动力学(MD)模拟以提取机械和热性质。用提出的势能计算了Fe-Cr-Si二元相互作用的弹性常数，与从头计算结果一致。用该势计算的自扩散系数值和缺陷形成能与以前的文献符合得很好。因此，所开发的势可以在原子尺度上研究高温和辐射等恶劣条件下的基本行为。
We developed a modified embedded atom method (MEAM) potential for Fe-Cr-Si ternary systems. These alloys have superior corrosion and crack resistance, making them candidate materials for several engineering applications such as accident-tolerant fuel cladding. We used a multiobjective optimization approach to match Fe-Cr-Si’s elastic constants, ground-state energies, and structural parameters with ab initio calculations. The potential has been parameterized by fitting to a set of literature values obtained using density functional theory (DFT) or experimental studies. The developed potential was used in molecular dynamics (MD) simulations to extract mechanical and thermal properties. We obtained the calculated elastic constants for Fe-Cr-Si binary interactions using the proposed potential, agreeing with ab initio calculations. Our calculated self-diffusion coefficient values and defect formation energy using this potential are in good agreement with the previous literature. Therefore, the developed potential can investigate the fundamental behaviors on an atomic scale under harsh conditions like elevated temperature and irradiation.