Volume 26, Issue 1
An Effective and Easy-to-Implement Boundary Condition for Molecular Dynamics Simulations

Cheng Yuan, Jerry Zhijian Yang & Xiantao Li

Commun. Comput. Phys., 26 (2019), pp. 192-205.

Published online: 2019-02

Preview Full PDF 581 1901
Export citation
  • Abstract

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.

  • Keywords

Molecular dynamics, boundary conditions, dislocation, crack, Krylov space.

  • AMS Subject Headings

70-08

  • Copyright

COPYRIGHT: © Global Science Press

  • Email address
  • BibTex
  • RIS
  • TXT
@Article{CiCP-26-192, author = {}, title = {An Effective and Easy-to-Implement Boundary Condition for Molecular Dynamics Simulations}, journal = {Communications in Computational Physics}, year = {2019}, volume = {26}, number = {1}, pages = {192--205}, abstract = {

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.

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.OA-2018-0303}, url = {http://global-sci.org/intro/article_detail/cicp/13031.html} }
TY - JOUR T1 - An Effective and Easy-to-Implement Boundary Condition for Molecular Dynamics Simulations JO - Communications in Computational Physics VL - 1 SP - 192 EP - 205 PY - 2019 DA - 2019/02 SN - 26 DO - http://dor.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 -

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.

Cheng Yuan, Jerry Zhijian Yang & Xiantao Li. (2019). An Effective and Easy-to-Implement Boundary Condition for Molecular Dynamics Simulations. Communications in Computational Physics. 26 (1). 192-205. doi:10.4208/cicp.OA-2018-0303
Copy to clipboard
The citation has been copied to your clipboard