First-principles study of point defects at semicoherent interface

TL;DR

This study uses ab-initio calculations to reassess point defects at semicoherent metal-metal interfaces, revealing that defects remain localized rather than delocalized, challenging previous semiempirical simulation conclusions.

Contribution

It provides the first ab-initio analysis of point defects at semicoherent interfaces, correcting earlier semiempirical model predictions.

Findings

Point defects remain localized at the interface.

Previous semiempirical models incorrectly predicted defect delocalization.

Ab-initio results highlight shortcomings in potential fitting.

Abstract

Modeling semicoherent metal-metal interfaces has so far been performed using atomistic simulations based on semiempirical interatomic potentials. We demonstrate through more precise ab-initio calculations that key conclusions drawn from previous studies do not conform with the new results which show that single point defects do not delocalize near the interfacial plane, but remain compact. We give a simple qualitative explanation for the difference in predicted results that can be traced back to shortcomings in potential fitting.