IAM, Karlsruhe Institute of Technology, Karlsruhe, Germany.
Phys Rev Lett. 2011 Jun 17;106(24):246402. doi: 10.1103/PhysRevLett.106.246402. Epub 2011 Jun 14.
We present a magnetic bond-order potential (BOP) that is able to provide a correct description of both directional covalent bonds and magnetic interactions in iron. This potential, based on the tight binding approximation and the Stoner model of itinerant magnetism, forms a direct bridge between the electronic-structure and the atomistic modeling hierarchies. Even though BOP calculations are computationally more demanding than those using common empirical potentials, the formalism can be used for studies of complex defect configurations in large atomic ensembles exceeding 10(5) atoms. Our studies of dislocations in α-Fe demonstrate that correct descriptions of directional covalent bonds and magnetism are crucial for a reliable modeling of these defects.
我们提出了一种磁键序势（BOP），它能够正确描述铁中的定向共价键和磁相互作用。该势基于紧束缚近似和巡游磁性的斯通纳模型，在电子结构和原子模拟层次之间建立了直接的桥梁。尽管 BOP 计算比使用常见经验势的计算要求更高，但该形式主义可用于研究包含超过 10^5 个原子的大原子集合中的复杂缺陷构型。我们对α-Fe 中的位错的研究表明，正确描述定向共价键和磁性对于这些缺陷的可靠建模至关重要。
