Molecular Dynamics Simulation of the Crystal Orientation and Temperature Influences in the Hardness on Monocrystalline Silicon

Hongwei Zhao,Lei Han,Chengli Shi,Chuang Liu,Peng Zhang,Luquan Ren,Hongbing Cheng

doi:10.1155/2014/365642

Abstract

A nanoindentation simulation using molecular dynamic (MD) method was carried out to investigate the hardness behavior of monocrystalline silicon with a spherical diamond indenter. In this study, Tersoff potential was used to model the interaction of silicon atoms in the specimen, and Morse potential was used to model the interaction between silicon atoms in the specimen and carbon atoms in the indenter. Simulation results indicate that the silicon in the indentation zone undergoes phase transformation from diamond cubic structure to body-centred tetragonal and amorphous structure upon loading of the diamond indenter. After the unloading of the indenter, the crystal lattice reconstructs, and the indented surface with a residual dimple forms due to unrecoverable plastic deformation. Comparison of the hardness of three different crystal surfaces of monocrystalline silicon shows that the (0 0 1) surface behaves the hardest, and the (1 1 1) surface behaves the softest. As for the influence of the indentation temperature, simulation results show that the silicon material softens and adhesiveness of silicon increases at higher indentation temperatures.

Highlights

Nanoindentation is one of most effective methods to measure mechanical characteristics of materials from microscale to nanoscale, such as Young’s modulus, hardness, and creep performance [1,2,3,4]
The coordination numbers (CN) in the deformed zone just underneath the indenter are marked by different colors
(1) During the indentation process, behavior of local phase transformation is monitored by techniques of coordination number (CN) and RDF

Summary

Introduction

Nanoindentation is one of most effective methods to measure mechanical characteristics of materials from microscale to nanoscale, such as Young’s modulus, hardness, and creep performance [1,2,3,4]. Since MD simulation method can trace the atomic structure behavior in the whole simulation process, it provides a powerful and effective approach to investigate atomic deformation behavior near the material’s interfaces [5, 6]. Lin et al investigated the effect of crystal orientation on phase transformation [9] They have found that indentation on the (1 1 0) surface shows more significant internal slipping and spreading of phase transformation than that on the (0 0 1) surface

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Results

Conclusion