Dislocation dynamics in Ni-based superalloys: Parameterising dislocation trajectories from atomistic simulations

TL;DR

This paper develops a parameterized model of dislocation trajectories in Ni-based superalloys using atomistic simulations and Bayesian inference, aiming to predict deformation behavior.

Contribution

It introduces a method to extract dislocation motion parameters from molecular dynamics data using Differential Evolution Monte Carlo analysis.

Findings

Accurately predicts dislocation positions with RMSE of 0.2 nm.

Estimates effective mass, drag coefficient, and force with quantified uncertainties.

Provides a foundation for a predictive surrogate model of alloy deformation.

Abstract

Nanoscale precipitates in the microstructure of nickel-based superalloys hinder dislocation motion, which results in an extraordinary strengthening effect at elevated temperatures. We used molecular dynamics (MD) with classical effective potential to observe the movement of an $\frac{a}{2}\langle110\rangle\{111\}$ edge dislocation under shear in pure Ni, which represents the Ni solid solution matrix, and extracted the locations of the dislocations. We show how a Differential Evolution Monte Carlo (DE-MC) analysis is an effective way to find the parameters of an equation of motion for the dislocation lines with quantified uncertainties. The parameters of interest were the effective mass, drag coefficient, and force experienced by the dislocation. The marginal parameter and joint posterior distributions were estimated from the accepted samples produced by the DE-MC algorithm. The equation of motion and parameter distributions were used to predict the dislocation positions and velocities at the simulation timesteps, and the mean fit was found to match the MD trajectories with a root mean square error (RMSE) of \SI{0.2}{\nano\metre}. We also discuss how the selected model can be extended to account for the presence of multiple dislocations as well as dislocation-precipitate interactions. This work serves as the first step towards building a predictive surrogate model that describes the deformation behaviour of Ni-based superalloys.