Cluster dynamics modelling of materials: a new hybrid deterministic/stochastic coupling approach

TL;DR

This paper introduces a hybrid deterministic/stochastic coupling method for cluster dynamics in materials, enabling efficient simulation of multi-scale phenomena and large cluster problems, demonstrated on vacancy clustering during thermal ageing.

Contribution

It presents a novel generic coupling approach combining deterministic and stochastic simulations for cluster dynamics, improving scalability and handling of different time scales.

Findings

Coupling schemes are highly parallelizable.

Method effectively models vacancy clustering.

Applicable to large cluster problems.

Abstract

Deterministic simulations of the rate equations governing cluster dynamics in materials are limited by the number of equations to integrate. Stochastic simulations are limited by the high frequency of certain events. We propose a coupling method combining deterministic and stochastic approaches. It allows handling different time scale phenomena for cluster dynamics. This method, based on a splitting of the dynamics, is generic and we highlight two different hybrid deterministic/stochastic methods. These coupling schemes are highly parallelizable and specifically designed to treat large size cluster problems. The proof of concept is made on a simple model of vacancy clustering under thermal ageing.