论文标题
铁 - 铜合金的磁键阶潜能
Magnetic bond-order potential for iron-cobalt alloys
论文作者
论文摘要
对于磁性材料的大规模原子模拟，需要以高计算效率来描述原子和磁性自由度的相互作用。在这里，我们提出了铁 - 铜的分析键阶势（BOP），这是基于对电子结构的粗粒化描述的原子间电位。我们将BOP参数拟合到Fe，Co和Fe-Co Bumk相的磁性和非磁性密度功能性理论（DFT）计算。我们的BOP捕获了磁性和非磁性Fe-CO相的电子结构。它提供了结构稳定性，弹性常数，声音，平面缺陷以及结构转换的准确预测。它还重现了Fe-Co特有的稳定有序相的DFT预测序列，并通过磁性对无序相的B2稳定。我们的Fe-CO BOP适用于成千上万原子的原子模拟。
For large-scale atomistic simulations of magnetic materials, the interplay of atomic and magnetic degrees of freedom needs to be described with high computational efficiency. Here we present an analytic bond-order potential (BOP) for iron-cobalt, an interatomic potential based on a coarse-grained description of the electronic structure. We fitted BOP parameters to magnetic and non-magnetic density-functional theory (DFT) calculations of Fe, Co, and Fe-Co bulk phases. Our BOP captures the electronic structure of magnetic and non-magnetic Fe-Co phases. It provides accurate predictions of structural stability, elastic constants, phonons, point and planar defects, and structural transformations. It also reproduces the DFT-predicted sequence of stable ordered phases peculiar to Fe-Co and the stabilization of B2 against disordered phases by magnetism. Our Fe-Co BOP is suitable for atomistic simulations with thousands and millions of atoms.
