New bending algorithm for field-driven molecular dynamics

Dao Long Chen, Tei Chen Chen, Yi Shao Lai

Research output: Contribution to journalArticle

2 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)315-322
Number of pages8
JournalNanoscale Research Letters
Volume5
Issue number2
DOIs
Publication statusPublished - 2010 Feb

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

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