| About this Abstract |
| Meeting |
MS&T24: Materials Science & Technology
|
| Symposium
|
Understanding High Entropy Materials via Data Science and Computational Approaches
|
| Presentation Title |
Grain Boundary Segregation-Driven Elemental Patterning Amplifies Chemical Short-Range Order in NiCoCr |
| Author(s) |
Ian Geiger, Timothy J Rupert |
| On-Site Speaker (Planned) |
Ian Geiger |
| Abstract Scope |
Identifying chemical short-range order in complex concentrated alloys is challenging due to its stochastic formation with nanoscale domains inside of crystallites. Here, we aim to leverage grain boundaries in equiatomic NiCoCr as structural templates to amplify chemical inhomogeneity in nearby crystalline regions. Using hybrid Monte Carlo/molecular dynamics simulations, we show that temperature-dependent compositional oscillations form perpendicular to grain boundaries, with affected zone widths larger than 7 nm in some cases. In regions adjacent to defect atoms, significant Ni depletion coincides with Co and Cr enrichment, leading to localized chemical ordering. For example, quantitative analysis of the chemical order in these Ni-depleted zones shows that Co-Cr ordering can increase by over 25% relative to measurements taken from bulk regions far from the interfaces. Our work highlights the critical role of grain boundary structure on the formation of nanoscale chemical domains and offers a pathway for more precise identification in microscopy studies. |