Theoretical and numerical considerations on the surface energy for deformed isotropic nanocrystals

Abstract

In this paper we start by presenting an analytical analysis to determine the variation in the surface energy of isotropic solids when they are deformed in the elastic domain. This part of our work was based on a recent formulation proposed by Sanfeld and Steinchen and modified for the case of pure solids. We continue our presentation by deducing the form of the surface energy variation by means of molecular dynamics simulations at a finite temperature (300 K). These simulations were performed with single nanocrystals of Al and deformed in the elastic regime along one direction parallel to the surface. These simulations also allowed us to determine the variation in the interplanar spacing of the atomic layers near the surface. Our simulations for the (100), (110) and (111) surfaces exhibit the same multilayer relaxation tendency obtained by other numerical and experimental results.

Acknowledgements

We would like to thanks the Centre de Ressources Informatiques de l’Université de Bourgogne and Centre Informatique National de l’enseignement supérieur (CINES) at Montpellier for providing us access to their computing facilities.