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New Bending Algorithm for Field-Driven Molecular Dynamics

Chen, Dao-Long and Chen, Tei-Chen and Lai, Yi-Shao (2009) New Bending Algorithm for Field-Driven Molecular Dynamics. Nanoscale Research Letters, 5 (2). pp. 315-322. ISSN 1931-7573 (Print) 1556-276X (Online)

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Official URL: http://www.springerlink.com/content/62u8u4024k3371...

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.

Item Type:Article
Uncontrolled Keywords:Molecular dynamics - Field-driven - Hollow nanowire - Bending - SLLOD algorithm
Subjects:Physical Science > Nanophysics
Engineering > Nanotechnology applications in mechanical engineering
Analytical Science > Beam methods
ID Code:8162
Deposited By:Lesley Tobin
Deposited On:12 Feb 2010 14:20
Last Modified:12 Feb 2010 14:20

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