Mechanical properties of ZnS nanowires and thin films: Microscopic origin of the dependence on size and growth direction

Mandal, Taraknath and Maiti, Prabal K and Dasgupta, Chandan (2012) Mechanical properties of ZnS nanowires and thin films: Microscopic origin of the dependence on size and growth direction. In: PHYSICAL REVIEW B, 86 (2).

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Abstract

Mechanical properties of ZnS nanowires and thin films are studied as a function of size and growth direction using all-atom molecular dynamics simulations. Using the stress-strain relationship we extract Young's moduli of nanowires and thin films at room temperature. Our results show that Young's modulus of 0001] nanowires has strong size dependence. On the other hand, 01 (1) over bar0] nanowires do not exhibit a strong size dependence of Young's modulus in the size range we have investigated. We provide a microscopic understanding of this behavior on the basis of bond stretching and contraction due to the rearrangement of atoms in the surface layers. The ultimate tensile strengths of the nanowires do not show much size dependence. To investigate the mechanical behavior of ZnS in two dimensions, we calculate Young's modulus of thin films under tensile strain along the 0001] direction. Young's modulus of thin films converges to the bulk value more rapidly than that of the 0001] nanowire.

Item Type:	Journal Article
Publication:	PHYSICAL REVIEW B
Publisher:	AMER PHYSICAL SOC
Additional Information:	Copy right for this article belongs to
Department/Centre:	Division of Physical & Mathematical Sciences > Physics
Date Deposited:	08 Aug 2012 08:43
Last Modified:	08 Aug 2012 08:43
URI:	http://eprints.iisc.ac.in/id/eprint/44919

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