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Computer Simulations of Dislocations$
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Vasily Bulatov and Wei Cai

Print publication date: 2006

Print ISBN-13: 9780198526148

Published to Oxford Scholarship Online: November 2020

DOI: 10.1093/oso/9780198526148.001.0001

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Case Study of Dynamic Simulation

Case Study of Dynamic Simulation

Chapter:
4 Case Study of Dynamic Simulation
Source:
Computer Simulations of Dislocations
Author(s):

Vasily Bulatov

Wei Cai

Publisher:
Oxford University Press
DOI:10.1093/oso/9780198526148.003.0008

The preceding chapter focused on the dislocation core structure at zero temperature obtained by energy minimization. In this chapter we will discuss a case study of dislocation motion at finite temperature by molecular dynamics (MD) simulations. MD simulations offer unique insights into the mechanistic and quantitative aspects of dislocation mobility because accurate measurements of dislocation velocity are generally difficult, and direct observations of dislocation motion in full atomistic detail are still impossible. The discussion of this case study is complete in terms of relevant details, including boundary and initial conditions, temperature and stress control, and, finally, visualization and data analysis. In Section 3.1 we discussed a method for introducing a dislocation into a simulation cell. It relies on the linear elasticity solutions for dislocation displacement fields. To expand our repertoire, let us try another method here. The idea is to create a planar misfit interface between two crystals, such that subsequent energy minimization would automatically lead to dislocation formation.

Keywords:   Boltzmann’s law (distribution), Chemical potential, generalized, Initial equilibration, Kinetic energy, Misfit, see also Atomic disregistry, Translation invariance, Verlet algorithm

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