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 

机构地区：[1]PCM Computational Applications,Universidad Nacional de Colombia-Sede Manizales,A.A.127,Manizales,Colombi [2]Universidad Cató1ica de Manizales,A.A.357,Manizales,Colombia

出　　处：《Chinese Physics B》2016年第1期412-418,共7页中国物理B（英文版）

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)

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.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.

关 键 词：molecular dynamics pair wise potential repulsive radial potential dissociation energy 

分 类 号：O562[理学—原子与分子物理]