Ab initio mechanical response: internal friction and structure of divacancies in silicon

TL;DR

This paper presents an ab initio theoretical framework to predict the internal friction caused by divacancy defects in silicon, providing new insights into defect structures and their mechanical response.

Contribution

It introduces a novel ab initio approach to connect defect structures with mechanical response experiments, specifically addressing internal friction and defect alignment in silicon.

Findings

First ab initio value for internal friction of divacancies in silicon

Unambiguous resolution of the divacancy ground-state structure debate

Framework linking defect structure to mechanical response

Abstract

This letter introduces ab initio study of the full activation-volume tensor of crystalline defects as a means to make contact with mechanical response experiments. We present a theoretical framework for prediction of the internal friction associated with divacancy defects and give the first ab initio value for this quantity in silicon. Finally, making connection with defect alignment studies, we give the first unambiguous resolution of the debate surrounding ab initio verification of the ground-state structure of the defect.