Cr based alloy Cr-Y oxidation study from first principles molecular dynamics simulation
Document Type
Conference Proceeding
Publication Date
12-1-2011
Abstract
First principles molecular dynamics simulations have been performed to study the stability and oxidation progress of Cr-Y alloys at high temperatures. The chromium has a high melting point and potential high corrosion resistance as the principal ingredient of alloys with yttrium doping. The bulk phase of cubic Cr-based alloys is investigated with density functional theory (DFT) calculations and ab initio molecule dynamic (MD) method. Diffusion of oxygen atoms within different densities of Y-doping and temperatures in Cr-Y systems is studied in this research. We also calculate and analyze Cr-O, Cr-Y and Y-O bonding in the Cr-Y systems at different high temperatures. The properties of the optimized Cr doped Y are also studied by using ab initio MD method. Cr-based Cr-Y alloys with appropriate doping components may have a potential application at high temperature. Copyright © 2011 MS&T'11®.
Publication Source (Journal or Book title)
Materials Science and Technology Conference and Exhibition 2011, MS and T'11
First Page
1098
Last Page
1102
Recommended Citation
Zhao, L., Yang, S., Khosravi, E., & Guo, S. (2011). Cr based alloy Cr-Y oxidation study from first principles molecular dynamics simulation. Materials Science and Technology Conference and Exhibition 2011, MS and T'11, 2, 1098-1102. Retrieved from https://repository.lsu.edu/mechanical_engineering_pubs/1014