Open Access

ABSTRACT

Coarse-grained molecular dynamics simulation on Cu (100) nano-indentation

by Tei- Chen¹, Heng-Chieh Wang¹, Shu-Fan Wu¹, Yen-Hung Lin¹

1 Department of Mechanical Engineering, National Cheng Kung University, Tainan 701, Taiwan
2 Corresponding author. Email:ctcx831@mail.ncku.edu.tw

The International Conference on Computational & Experimental Engineering and Sciences 2009, 9(4), 247-262. https://doi.org/10.3970/icces.2009.009.247

Abstract

Mechanical properties of materials in the micro- and nano-meter scale have been successfully obtained by using the indentation technique. Up to now, large-scale atomistic models to simulate the experimental condition, however, still remain computationally demanding. In this article, a simple and accurate method is proposed to derive the intermolecular potential functions of coarse-grained molecular dynamics (CGMD) suitable for various single crystalline materials. This CGMD technique is then provided to simulate nano-indentation process to verify its accuracy and reliability. Simulation results evaluated by CGMD approach are obtained and compared to those predicted by MD. It is found that the results predicted by these two approaches are well consistent in various aspects such as the deformation patterns, the force-displacement curves as well as the Young's modulus and the hardness. Moreover, the computational time of CGMD can be saved significantly. It takes only about one-fifth in comparison to MD. Consequently, this methodology can be utilized to simulate larger systems with more atoms required in various nanometer-scale processes.

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Keywords

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