|About this Abstract
||2022 TMS Annual Meeting & Exhibition
||Advances in Multi-Principal Elements Alloys X
||Atomistic modeling of vacancy concentration and tracer diffusion in Ni-CoCrFeMn alloys
||Daniel Utt, Karsten Albe
|On-Site Speaker (Planned)
We explore the concentration dependent diffusional properties of multi-principle element alloys (MPEAs) in the prototypical Cantor (CoCrFeMnNi) system. Here, we aim to understand the effects of composition and chemical inhomogeneity on the equilibrium vacancy concentration and resulting tracer diffusivity. We study the equilibrium vacancy concentration in various (CoCrFeMn)<sub>x</sub>Ni<sub>1-x</sub> alloys by lattice Monte Carlo (MC) simulations. Over 80,000 calculated vacancy formation energies yield statistical distributions, which are used in MC simulations to assess the effect of the configurational entropy on the vacancy concentration. Using a similar approach, the vacancy migration energy distributions are calculated for the same (CoCrFeMn)<sub>x</sub>Ni<sub>1-x</sub> alloys. These are used as input for a novel kinetic MC model to tackle the chemical complexity in MPEAs. From this model we can obtain tracer diffusivities and tracer correlation factors for all atomic species and sample compositions.
||High-Entropy Alloys, Computational Materials Science & Engineering, Modeling and Simulation