Atomistic simulation of a single crystals nanofilm, bicrystals nanofilm with tilt and twist grain boundaries

Abstract

In recent year, concerns raised on energy, material, and resources wastage. However, with today advance technology, these concerns have been greatly resolved, due to nanofilm good functionality, mechanical and physical properties. As a result of its advantages, researchers have been extensively researching on numerous methods to heighten its properties further.

In this project, author will run atomistic simulation on three different types of defect free nanofilms, namely, single crystal, bicrystals with tilt and twist grain boundary (GB) at room temperature condition of 300 K and high temperature of 600K. This project will make uses of atomistic simulation, LAMMPS and visualisation software, OVITO to study the tensile strength and deformation process in the different kind of nanoflms when undergo loading of in the direction z, <001>. This will aim to discover three aspects: (1) Deformation in three different types of nanofilms (2) the maximum tensile strength for such nanofilms (3) Understand the effects of different temperature and misorientation angle θ influences on the nanofilm.