Abstract

The application of mean-field rate theory equations have proven to be a versatile method in simulating defect dynamics and temporal changes in the microstructure of materials. The reliability and usefulness of the method, however, depends critically on the defect interaction parameters used. In this study, we show that the main interaction parameter, the sink strength, intrinsically depends on the detrapping, or the dissociation process itself. We present a theory on how to determine the appropriate sink strengths. The correct sink strength required for a detrapping defect, is considerably larger than the values commonly used, and thus should not be neglected.

Highlights

  • The physical and mechanical properties of materials are largely determined by their microstructure, and defect and impurity concentrations

  • We show that the main interaction parameter, the sink strength, intrinsically depends on the detrapping, or the dissociation process itself

  • We show that the sink strength depends decisively on the detrapping or the dissociation process

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Summary

Introduction

The physical and mechanical properties of materials are largely determined by their microstructure, and defect and impurity concentrations. Among simulation techniques able to fulfil these challenging demands are the mean-field rate theory equations (RE) and the kinetic Monte Carlo (KMC) methods. KMC is a stochastic simulation method, where all the dynamic properties and reactions for all incorporating defects have to be known a priori. The usefulness of the simulation results, depends critically on the defect interaction parameters, i.e., there is a critical requirement that the sink strengths applied, describe the physical processes correctly. We make test simulations to compare the results obtained using different sink strength theories

Theory
Rate Equation Simulations
Discussion
Materials and Methods
Full Text
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