TY - JOUR
T1 - An effective and easy-to-implement boundary condition for molecular dynamics simulations
AU - Yuan, Cheng
AU - Yang, Jerry Zhijian
AU - Li, Xiantao
N1 - Publisher Copyright:
© 2019 Global-Science Press
PY - 2019
Y1 - 2019
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85071885299&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85071885299&partnerID=8YFLogxK
U2 - 10.4208/cicp.OA-2018-0303
DO - 10.4208/cicp.OA-2018-0303
M3 - Article
AN - SCOPUS:85071885299
SN - 1815-2406
VL - 26
SP - 192
EP - 205
JO - Communications in Computational Physics
JF - Communications in Computational Physics
IS - 1
ER -