ABSTRACT
Abstract .................................................................................................................264 9.1 Why are Atomistic Simulations of Materials Applicable and Useful? .......264 9.2 Limitations of Atomistic Simulations .........................................................265 9.3 Atomistic Simulations and Continuum Description ...................................265 9.4 Empirical Models for Forces between Atoms .............................................266 9.5 Nucleation Theory.......................................................................................267 9.6 Perfect Lattice .............................................................................................278 9.7 Defective Lattice .........................................................................................279 9.8 Short Range Potential .................................................................................281 9.9 Statistical Mechanics ..................................................................................284 9.10 Realistic Time-Scale Fully Atomistic Simulations of Surface
Nucleation of Dislocations in Pristine Nanopillars .....................................290 9.11 Concluding Remark ....................................................................................291 Keywords ..............................................................................................................292 References .............................................................................................................292
Obtaining a good atomistic description of diffusion dynamics in materials has been a daunting task owing to the time-scale limitations of the molecular dynamics method. Modern models are optimized to reproduce experimental values and electronic structure estimates for the forces and energies of representative atomic configurations. However, no standardized approach exists for estimating the accuracy of interatomic models. In this chapter different views of this simulation are investigated in detail.
