|About this Abstract
||2022 TMS Annual Meeting & Exhibition
||Advances in Multi-Principal Elements Alloys X
||Multiscale Dynamics of the Oxide Scale in High-Entropy Alloys
||Indranil Roy, Jhalak , Ganesh Balasubramanian, Pratik Ray
|On-Site Speaker (Planned)
Oxidation of high-entropy alloys(HEAs) is a complex phenomenon involving a large number of competing oxides and spinels. Often, thermodynamically stable scales are preceded by multiple (transient) kinetically favored oxides. Assessment of the dynamics of the oxide scale requires prior knowledge of diffusivities of ionic species through the oxide, as well as the reactions occurring at the scale/alloy interface. In this talk, we shall present a model for the oxidation of alumina and chromium forming HEAs. We use Molecular Dynamics (MD) simulations to estimate the ionic diffusivities in the oxide scale. The anionic diffusion of oxygen is simulated by providing vacancy in the oxygen cites of oxide structures and calculating the mean square displacement (msd) of oxygen atoms after providing sufficient time for equilibration at the oxidation temperature. The slope of the msd with varying time at different temperatures provides the diffusivity and pre-exponential factor that matches with the experimental data.
||High-Entropy Alloys, Other, Modeling and Simulation