Rafii-Tabar, H. (1998) Nanoscopic modelling of the adhesion, indentation and fracture characteristics of metallic systems via molecular dynamics simulations. In: Kitagawa, Hiroshi, Aihara, Tomoyasu and Kawazoe, Yoshiyuki, (eds.) Mesoscopic Dynamics of Fracture: Computational Materials Design. Advances in Materials Research series (1). Springer Berlin Heidelberg, Berlin / Heidelberg, pp. 36-48. ISBN 978-3-642-08396-9 (doi:https://doi.org/10.1007/978-3-662-35369-1_3)

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Abstract

Large-scale molecular dynamics simulations have been performed on canonical ensembles to model the adhesion and indentation characteristics of 3-D metallic nano-scale junctions in tip-substrate geometries, and the crack propagation in 2-D metallic lattices. It is shown that irreversible flows in nano-volumes of materials control the behaviour of the 3-D nano-contacts, and that local diffusional flow constitutes the atomistic mechanism underlying these plastic flows. These simulations show that the force of adhesion in metallic nano-contacts is reduced when adsorbate monolayers are present at the metal—metal junctions. Our results are in agreement with the conclusions of very accurate point-contact experiments carried out in this field. Our fracture simulations reveal that at low temperatures cleavage fractures can occur in both an elemental metal and an alloy. At elevated temperatures, the nucleation of dislocations is shown to cause a brittle-to-ductile transition. Limiting crack propagation velocities are computed for different strain rates and a dynamic instability is shown to control the crack movement beyond this limiting velocity, in line with the recent experimental results.

Item Type:	Book Section
Additional Information:	[1] In part 2 - Deformation and Fracture. [2] Online ISBN: 978-3-662-35369-1. [3] Series ISSN 1435-1889. [3] This is the first volume of the series "Advances in Materials Research" published by Springer-Verlag and edited by the Institute for Materials Research (IMR), Tohoku University.
Uncontrolled Keywords:	nano-contact modelling, MD simulation, crack propagation, tip-substrate interaction, adhesion, indentation
Subjects:	Q Science > QA Mathematics
Pre-2014 Departments:	School of Computing & Mathematical Sciences School of Computing & Mathematical Sciences > Centre for Numerical Modelling & Process Analysis
Last Modified:	14 Oct 2016 08:59
URI:	http://gala.gre.ac.uk/id/eprint/287

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