Author： Zhu Ting Li Ju Yip Sidney Bartlett Rodney J. Trickey S.B. de Leeuw Nora H.
Publisher： Taylor & Francis Ltd
ISSN： 0892-7022
Source： Molecular Simulation, Vol.29, Iss.10-11, 2003-08, pp. : 671-676
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Abstract
The failure response to uniaxial tension and compression of a nanorod of SiO2
, in the form of a stack of six-membered rings (Si6
O18
) with appropriate termination at the two ends, is investigated at the molecular level. A 144-atom rod is shown to exhibit meaningful mechanical instability that can be compared with simulations of bulk quartz; at the same time it is small enough for the interatomic forces to be treated quantum mechanically. The present work is a prelude to the study of the effects of water on the mechanical strength of silica, a fundamental issue in understanding the dislocation mechanisms of hydrolytic weakening.
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