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

该项目涉及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，自旋和轨道之间的相互作用，影响晶格结构的材料，以及扩展的晶格缺陷，如位错和晶界将被研究。大规模的原子模拟使用新的经验磁势将执行铁，这既是一个基本的三维金属，也是合金钢的核心化合物。通过将自旋作为附加自由度，可以同时确定晶格缺陷附近的原子结构和局部磁结构。

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.