We present some comparative studies on various boundary conditions for molecular dynamics simulations of crystalline solids. We focus on the effectiveness of these boundary conditions in suppressing boundary reflections. As a quantitative comparison, we compute the reflection coefficients for these methods. Applications to fracture simulations are then demonstrated for problems including brittle cracks in a body-centered-cubic crystal and ductile cracks in a face-centered-cubic metal.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Jun 27 2006|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics