Atomic-scale simulations of material behaviors and tribology properties for BCC metal film

作     者：H D Aristizabal P A Parra P Lopez E Restrepo-Parra 

作者机构：PCM Computational ApplicationsUniversidad Nacional de Colombia-Sede ManizalesA.A.127ManizalesColombi Universidad Cató1ica de ManizalesA.A.357ManizalesColombia 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2016年第25卷第1期

页      面：412-418页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0805[工学-材料科学与工程（可授工学、理学学位）] 0704[理学-天文学] 0702[理学-物理学] 

基　　金：supported by la Direcci o′n Nacional de Investigación of the Universidad Nacional de Colombia “the Theoretical Study of Physical Properties of Hard Materials for Technological Applications”(Grant No.20101007903) 

主　　题：molecular dynamics pair wise potential repulsive radial potential dissociation energy 

摘      要：This work has two main purposes： （i） introducing the basic concepts of molecular dynamics analysis to material scientists and engineers, and （ii） providing a better understanding of instrumented indentation measurements, presenting an example of nanoindentation and scratch test simulations. To reach these purposes, three-dimensional molecular dynamics （MD） simulations of nanoindentation and scratch test technique were carried out for generic thin films that present BCC crystalline structures. Structures were oriented in the plane （100） and placed on FCC diamond substrates. A pair wise potential was employed to simulate the interaction between atoms of each layer and a repulsive radial potential was used to represent a spherical tip indenting the sample. Mechanical properties of this generic material were obtained by varying the indentation depth and dissociation energy. The load-unload curves and coefficient of friction were found for each test; on the other hand, dissociation energy was varied showing a better mechanical response for films that present grater dissociation energy. Structural change evolution was observed presenting vacancies and slips as the depth was varied.