Comparative study of boundary conditions for molecular dynamics simulations of solids at low temperature

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.