First-principles study of point defects at semicoherent interface
Materials Science
2014-12-31 v2
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.
Cite
@article{arxiv.1405.5570,
title = {First-principles study of point defects at semicoherent interface},
author = {Erki Metsanurk and Alfredo Caro and Artur Tamm and Alvo Aabloo and Mattias Klintenberg},
journal= {arXiv preprint arXiv:1405.5570},
year = {2014}
}