报告人： Renat Sabirianov 教授 (University of Nebraska at Omaha)

报告时间：2017年6月17日（星期六）  15:00

报告地点：知新楼 C1111

邀请人：康仕寿 教授

报告简介：

The problem of computational crystal structure prediction will be presented. I will discuss the application of evolutionary algorithm to predict properties of nanostructures of transition metals and their alloys. Specifically, the search for metastable structures of M₁₃ shows several low symmetry structures that would not be expected from the known bulk structures. Further, the rare earth free magnetic materials that exhibit a high room-temperature energy product will be explored using the evolutionary algorithm coupled with density functional theory (DFT) is used to identify the global energy minimum atomic structures of Zr-Co and Hf-Co clusters. Using evolutionary crystal structure optimization algorithm, as implemented in USPEX, we studied the atomic structure, binding energies, magnetic properties, and anisotropy of ZrxCoy and HfxCoy(x=1,2 and y=5,7,11) clusters. A set of metastable and global minimum atomic structures are identified. Several new lower energy configurations were identified for. I will discuss the magnetic interaction between the atoms of the clusters which is critical in finding the lowest energy structure. Our calculations show that Zr-Co and Hf-Co clusters have ferromagnetic coupling and large magnetization and magnetocrystalline anisotropy energies.