A Multiscale Approach to Determination of Thermal Properties and Changes in Free Energy: Application to Reconstruction of Dislocations in Silicon

TL;DR

This paper presents a multiscale method that combines empirical potentials and quantum calculations to efficiently determine thermodynamic properties and analyze dislocation reconstructions in silicon at finite temperature.

Contribution

The paper introduces a novel multiscale approach that accelerates thermodynamic calculations and enables quantum-level analysis of dislocation structures in silicon.

Findings

Validated the method with empirical potentials

Applied to silicon dislocation reconstruction

Facilitates finite-temperature ab initio studies

Abstract

We introduce an approach to exploit the existence of multiple levels of description of a physical system to radically accelerate the determination of thermodynamic quantities. We first give a proof of principle of the method using two empirical interatomic potential functions. We then apply the technique to feed information from an interatomic potential into otherwise inaccessible quantum mechanical tight-binding calculations of the reconstruction of partial dislocations in silicon at finite temperature. With this approach, comprehensive ab initio studies at finite temperature will now be possible.