Abstract
We present a discussion of the periodic-boundary-induced strain that is necessarily present in simulations of interfaces between materials with differing lattice structures. We propose a simple, systematic method of minimizing such strain, which effectively eliminates perturbations imposed by the periodic boundaries. A sequence is formulated that characterizes the degree of strain present. This sequence is used in several examples to determine the optimal choice of periodic cell dimensions that minimize the periodic-boundary-induced strain. We show that the method is easily generalized to any interface structure.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 269-283 |
| Number of pages | 15 |
| Journal | Molecular Simulation |
| Volume | 9 |
| Issue number | 4 |
| DOIs | |
| State | Published - Jan 1992 |
| Externally published | Yes |
All Science Journal Classification (ASJC) codes
- General Chemistry
- Information Systems
- Modeling and Simulation
- General Chemical Engineering
- General Materials Science
- Condensed Matter Physics
Keywords
- Periodic boundaries
- minimization method
- surface strain
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