Nano Express

Nanoscale Research Letters

, Volume 5, Issue 2, pp 315-322

Open Access This content is freely available online to anyone, anywhere at any time.

New Bending Algorithm for Field-Driven Molecular Dynamics

  • Dao-Long ChenAffiliated withCentral Product Solutions, Advanced Semiconductor Engineering, Inc. Email author 
  • , Tei-Chen ChenAffiliated withDepartment of Mechanical Engineering, National Cheng Kung University
  • , Yi-Shao LaiAffiliated withCentral Product Solutions, Advanced Semiconductor Engineering, Inc.

Abstract

A field-driven bending method is introduced in this paper according to the coordinate transformation between straight and curved coordinates. This novel method can incorporate with the periodic boundary conditions in analysis along axial, bending, and transverse directions. For the case of small bending, the bending strain can be compatible with the beam theory. Consequently, it can be regarded as a generalized SLLOD algorithm. In this work, the bulk copper beam under bending is analyzed first by the novel bending method. The bending stress estimated here is well consistent to the results predicted by the beam theory. Moreover, a hollow nanowire is also analyzed. The zigzag traces of atomic stress and the corresponding 422 common neighbor type can be observed near the inner surface of the hollow nanowire, which values are increased with an increase of time. It can be seen that the novel bending method with periodic boundary condition along axial direction can provide a more physical significance than the traditional method with fixed boundary condition.

Keywords

Molecular dynamics Field-driven Hollow nanowire Bending SLLOD algorithm