Case Study of Dynamic Simulation
Case Study of Dynamic Simulation
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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