中国物理B ›› 2016, Vol. 25 ›› Issue (1): 10204-010204.doi: 10.1088/1674-1056/25/1/010204

• GENERAL • 上一篇    下一篇

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

H D Aristizabal, P A Parra, P López, E Restrepo-Parra   

  1. 1. PCM Computational Applications, Universidad Nacional de Colombia-Sede Manizales, A.A. 127, Manizales, Colombi;
    2. Universidad Católica de Manizales, A.A. 357, Manizales, Colombia
  • 收稿日期:2015-06-02 修回日期:2015-08-17 出版日期:2016-01-05 发布日期:2016-01-05
  • 通讯作者: E Restrepo-Parra E-mail:erestrepopa@unal.edu.co
  • 基金资助:

    Project supported by la DirecciónNacional de Investigación of the Universidad Nacional de Colombia,“the Theoretical Study of Physical Properties of Hard Materials for Technological Applications” (Grant No. 20101007903).

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

H D Aristizabal1,2, P A Parra2, P López2, E Restrepo-Parra1   

  1. 1. PCM Computational Applications, Universidad Nacional de Colombia-Sede Manizales, A.A. 127, Manizales, Colombi;
    2. Universidad Católica de Manizales, A.A. 357, Manizales, Colombia
  • Received:2015-06-02 Revised:2015-08-17 Online:2016-01-05 Published:2016-01-05
  • Contact: E Restrepo-Parra E-mail:erestrepopa@unal.edu.co
  • Supported by:

    Project supported by la DirecciónNacional de Investigación of the Universidad Nacional de Colombia,“the Theoretical Study of Physical Properties of Hard Materials for Technological Applications” (Grant No. 20101007903).

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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.

关键词: molecular dynamics, pair wise potential, repulsive radial potential, dissociation energy

Abstract:

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.

Key words: molecular dynamics, pair wise potential, repulsive radial potential, dissociation energy

中图分类号:  (Numerical simulation; solution of equations)

  • 02.60.Cb
02.60.Jh (Numerical differentiation and integration) 02.60.Gf (Algorithms for functional approximation) 37.90.+j (Other topics in mechanical control of atoms, molecules, and ions)