TY - JOUR
T1 - An Effective and Easy-to-Implement Boundary Condition for Molecular Dynamics Simulations
AU - Cheng Yuan, Jerry Zhijian Yang & Xiantao Li
JO - Communications in Computational Physics
VL - 1
SP - 192
EP - 205
PY - 2019
DA - 2019/02
SN - 26
DO - http://doi.org/10.4208/cicp.OA-2018-0303
UR - https://global-sci.org/intro/article_detail/cicp/13031.html
KW - Molecular dynamics, boundary conditions, dislocation, crack, Krylov space.
AB - <p style="text-align: justify;">This paper presents an absorbing boundary condition for molecular dynamics simulations of materials defects. The purpose of the boundary condition is to eliminates spurious reflections of phonons at the boundary and minimize the finite size
effect. In contrast to other existing methods, our emphasis is placed on the ease of implementation. In particular, we propose a method for which the implementation can
be done within existing molecular dynamics code, and it is insensitive to lattice structure, the geometry and space dimension of the computational domain. To demonstrate
the effectiveness, the results from two test problems are presented.</p>