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

Yong Tao Yao; Andrew Alderson; Kim Lesley Alderson

doi:10.1117/12.923695

12 April 2012 Molecular modelling of structure and deformation mechanisms of auxetic behaviour in the α-quartz structures

Yong Tao Yao, Andrew Alderson, Kim Lesley Alderson

Author Affiliations +

Proceedings Volume 8409, Third International Conference on Smart Materials and Nanotechnology in Engineering; 840931 (2012) https://doi.org/10.1117/12.923695
Event: Third International Conference on Smart Materials and Nanotechnology in Engineering, 2011, Shenzhen, China

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.

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Yong Tao Yao, Andrew Alderson, and Kim Lesley Alderson "Molecular modelling of structure and deformation mechanisms of auxetic behaviour in the α-quartz structures", Proc. SPIE 8409, Third International Conference on Smart Materials and Nanotechnology in Engineering, 840931 (12 April 2012); https://doi.org/10.1117/12.923695

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