Speaker: Renat Sabirianov, Professor, Department of Physics, University of Nebraska at Omaha, US
Date: June 17, 2017
Time: 3:00 pm
Location: Room 1111, Block C, Zhixin Building, Central Campus
Sponsor: the School of Physics
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.
Renat Sabirianov is the department chair of the Department of Physics at University of Nebraska at Omaha in Nebraska, US.
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Edited by: Zhang Xinyuan