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Molecular modelling of structure and deformation mechanisms of auxetic behaviour in the α-quartz structures

  • Yong Tao Yao*
  • , Andrew Alderson
  • , Kim Lesley Alderson
  • *Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

Force field based simulation has been employed to predict the deformation mechanisms of auxetic nano-materials having tetrahedral framework. The structure of α-quartz was studied in detail for subjecting to uniaxial loading along the Z direction. The cooperative dilation and rotation of tetrahedra acting concurrently were demonstrated to be the main deformation mechanism of α-quartz, confirming previous analytical model. Slight tetrahedral distortion also existed for undeformed and deformed structure.

Original languageEnglish
Title of host publicationThird International Conference on Smart Materials and Nanotechnology in Engineering
DOIs
StatePublished - 2012
Event3rd International Conference on Smart Materials and Nanotechnology in Engineering - Shenzhen, China
Duration: 5 Dec 20118 Dec 2011

Publication series

NameProceedings of SPIE - The International Society for Optical Engineering
Volume8409
ISSN (Print)0277-786X

Conference

Conference3rd International Conference on Smart Materials and Nanotechnology in Engineering
Country/TerritoryChina
CityShenzhen
Period5/12/118/12/11

Keywords

  • Auxetic
  • molecular modelling
  • negative Poisson's ratio
  • á quartz

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