|About this Abstract
||3rd World Congress on High Entropy Alloys (HEA 2023)
||Atomic Representations of Local and Global Chemical Effects of Mechanical Strength
||Mitchell Wood, Megan McCarthy, Mary Alice Cusentino
|On-Site Speaker (Planned)
The exceptional properties observed in complex concentrated alloys (CCAs) arise from the interplay between crystalline order and chemical disorder at the atomic scale, complicating the determination of properties. The base metallurgical argument for CCAs’ observed strength is the maximization of solid solution strengthening effects, but is difficult to quantitatively address from experiments alone. Herein we present a quantum-accurate interatomic potential(IAP) for use in molecular dynamics simulations of MoNbTaTi that efficiently scales to systems that are converged with respect to size, time and chemical complexity. Furthermore, we use this IAP to quantify the relationship between inhomogeneous lattice strains and novel definitions of local chemical environment. We will highlight the improvement of this reduced order model over historical arguments of local atomic volume and element-wise attribution of strengthening in these complex alloys.
||Planned: Metallurgical and Materials Transactions