Abstract
Boundary conditions for molecular dynamics simulations of solids
Xiantao Li
Penn State University
In this talk, I will introduce a variational formulation for constructing boundary conditions that suppress phonon reflections. Local boundary
conditions, which are practical for computational purposes, are obtained from this formulation. A few examples, including 1D chain, 2D triangular
lattice and 3D BCC lattice will be given. Some fracture simulations will be shown to demonstrate the effectiveness of these methods.
conditions, which are practical for computational purposes, are obtained from this formulation. A few examples, including 1D chain, 2D triangular
lattice and 3D BCC lattice will be given. Some fracture simulations will be shown to demonstrate the effectiveness of these methods.
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