Journal Article

How to identify dislocations in molecular dynamics simulations

LI Duo WANG FengChao YANG ZhenYu ZHAO YaPu

2014

Overview

Dislocations are of great importance in revealing the underlying mechanisms of deformed solid crystals. With the development of computational facilities and technologies, the observations of dislocations at atomic level through numerical simulations are permitted. Molecular dynamics （MD） simulation suggests itself as a powerful tool for understanding and visualizing the crea- tion of dislocations as well as the evolution of crystal defects. However, the numerical results from the large-scale MD simula- tions are not very illuminating by themselves and there exist various techniques for analyzing dislocations and the deformed crystal structures. Thus, it is a big challenge for the beginners in this community to choose a proper method to start their inves- tigations. In this review, we summarized and discussed up to twelve existing structure characterization methods in MD simula- tions of deformed crystal solids. A comprehensive comparison was made between the advantages and disadvantages of these typical techniques. We also examined some of the recent advances in the dynamics of dislocations related to the hydraulic fracturing. It was found that the dislocation emission has a significant effect on the propagation and bifurcation of the crack tip in the hydraulic fracturing.

• Publisher: Science China Press,Springer Nature B.V
• Subject: Astronomy / Bifurcations / Classical and Continuum Physics / Computer simulation / Crack tips / Crystal defects / Crystal dislocations / Crystal structure / Crystals / Deformation / Dislocations / Hydraulic fracturing / Mathematical models / Molecular dynamics / Observations and Techniques / Physics / Physics and Astronomy / Review / Simulation / Structural analysis / 位错发射 / 分子动力学模拟 / 固态晶体 / 数值模拟 / 晶体结构 / 水力压裂 / 计算设备 / 识别