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

Abstract:

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.

Bio:

Renat Sabirianov is the department chair of the Department of Physics at University of Nebraska at Omaha in Nebraska, US.

For more information, please visit:

http://www.phy.sdu.edu.cn/info/1204/6837.htm

Edited by: Zhang Xinyuan