Interatomic Potential
Book
·
OSTI ID:978966
In spite of greatly increased computer speeds, the application of ab initio methods for an atomistic simulation of materials is still limited to relatively small ensembles of atoms and, in molecular dynamics, relatively short simulation times (~5 ps). In contrast, the use of empirical or semiempirical interatomic potentials makes it possible to simulate much larger systems (~ up to a few million atoms) for much longer times (~100 ns), and thus to tackle such problems as plastic deformation, ion-solid interaction, or atomic diffusion. This chapter reviews various interatomic potentials used in large-scale computer simulations.
- Research Organization:
- Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 978966
- Report Number(s):
- PNNL-SA-64172; 8208; KC0201020
- Country of Publication:
- United States
- Language:
- English
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