Is the molecular statics method suitable for the study of nanomaterials? A study case of nanowires

I-Ling Chang, Yu Chiao Chen

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Both molecular statics and molecular dynamics methods were employed to study the mechanical properties of copper nanowires. The size effect on both elastic and plastic properties of square cross-sectional nanowire was examined and compared systematically using two molecular approaches. It was found consistently from both molecular methods that the elastic and plastic properties of nanowires depend on the lateral size of nanowires. As the lateral size of nanowires decreases, the values of Young's modulus decrease and dislocation nucleation stresses increase. However, it was shown that the dislocation nucleation stress would be significantly influenced by the axial periodic length of the nanowire model using the molecular statics method while molecular dynamics simulations at two distinct temperatures (0.01 and 300 K) did not show the same dependence. It was concluded that molecular statics as an energy minimization numerical scheme is quite insensitive to the instability of atomic structure especially without thermal fluctuation and might not be a suitable tool for studying the behaviour of nanomaterials beyond the elastic limit.

Original languageEnglish
Article number315701
JournalNanotechnology
Volume18
Issue number31
DOIs
Publication statusPublished - 2007 Aug 8

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Nanostructured materials
Nanowires
Molecular dynamics
Nucleation
Plastics
Copper
Elastic moduli
Mechanical properties
Computer simulation
Temperature

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Bioengineering
  • Chemistry(all)
  • Electrical and Electronic Engineering
  • Mechanical Engineering
  • Mechanics of Materials

Cite this

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abstract = "Both molecular statics and molecular dynamics methods were employed to study the mechanical properties of copper nanowires. The size effect on both elastic and plastic properties of square cross-sectional nanowire was examined and compared systematically using two molecular approaches. It was found consistently from both molecular methods that the elastic and plastic properties of nanowires depend on the lateral size of nanowires. As the lateral size of nanowires decreases, the values of Young's modulus decrease and dislocation nucleation stresses increase. However, it was shown that the dislocation nucleation stress would be significantly influenced by the axial periodic length of the nanowire model using the molecular statics method while molecular dynamics simulations at two distinct temperatures (0.01 and 300 K) did not show the same dependence. It was concluded that molecular statics as an energy minimization numerical scheme is quite insensitive to the instability of atomic structure especially without thermal fluctuation and might not be a suitable tool for studying the behaviour of nanomaterials beyond the elastic limit.",
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Is the molecular statics method suitable for the study of nanomaterials? A study case of nanowires. / Chang, I-Ling; Chen, Yu Chiao.

In: Nanotechnology, Vol. 18, No. 31, 315701, 08.08.2007.

Research output: Contribution to journalArticle

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