Spin+Microstructure: Interplay between the atomic and the magnetic structure of extended defects (A06+)

该项目涉及对晶格缺陷和由此产生的应变对自旋的影响的理论研究。特别是，将研究影响材料晶格结构的自旋和轨道之间的相互作用，以及扩展的晶格缺陷，如位错和晶界。铁既是一种基本的3D金属，也是合金钢的核心化合物，我们将使用新的经验磁势对其进行大规模的原子模拟。通过引入自旋作为附加自由度，同时确定了晶格缺陷附近的原子结构和局域磁结构。

The project is concerned with a theoretical investigation of the effects of lattice defects and resulting strain on the spin. In particular, the interplay between spin and orbit that influences the lattice structure of a material, as well as extended lattice defects such as dislocations and grain boundaries will be studied. Large-scale atomistic simulations using novel empirical magnetic potentials will be performed for iron, which is both a fundamental 3d metal as well as the core compound of alloyed steels. By including the spin as an additional degree of freedom, the atomic structure and the local magnetic structure in the vicinity of lattice defects are simultaneously determined.