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

Cheng Yuan, Jerry Zhijian Yang & Xiantao Li

DOI: 10.4208/cicp.OA-2018-0303

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

Published online: 2019-02

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  • 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

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@Article{CiCP-26-192, author = {Cheng Yuan, Jerry Zhijian Yang and Xiantao Li}, 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 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 -

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 and 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
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