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

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