[S4] Materials Science and Technology in High-Entropy Alloys (XIII)

3:50 PM - 4:05 PM JST(6:50 AM - 7:05 AM UTC)

[S4.6] Analysis of Element Dependence in Corrosion Behavior of CrMnFeCoNi High-Entropy Alloys Using First-Principles Calculations and Machine Learning Potentials

○Shogo Fukushima¹, Yusuke Ootani¹, Nobuki Ozawa², Momoji Kubo^1,2 (1. Institute for Materials Research, Tohoku Univ., 2. New Industry Creation Hatchery Center, Tohoku Univ.)

Keywords:

High Entropy Alloy,Corrosion,Molecular Dynamics,Machine Learning Potential

To clarify the corrosion mechanism of CrMnFeCoNi alloy, we performed multiple first-principles transition-state calculations of dissociative adsorption, subsurface penetration, and bulk diffusion. The element dependence of adsorption energies showed Cr and Mn as preferential oxidation sites.