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Athermal simulation of plastic deformation in amorphous solids at constant pressure

Athermal simulation of plastic deformation in amorphous solids at constant pressure
Athermal simulation of plastic deformation in amorphous solids at constant pressure
An algorithm is introduced for the molecular simulation of constant-pressure plastic deformation in amorphous solids at zero temperature. This allows to directly study the volume changes associated with plastic deformation(dilatancy) in glassy solids. In particular, the dilatancy of polymer glasses is an important aspect of their mechanical behavior. The new method is closely related to Berendsen’s barostat, which is widely used for molecular dynamics simulations at constant pressure. The new algorithm is applied to plane strain compression of a binary Lennard-Jones glass. Conditions of constant volume lead to an increase of pressure with strain, and to a
concommitant increase in shear stress. At constant (zero) pressure, by contrast, thshear stress remains constant up to the largest strains investigated, while the
system density decreases linearly with strain. The linearity of this decrease suggests that each elementary shear relaxation event brings about an increase in volume which is proportional to the amount of shear. In contrast to the stress–strain behavior, the strain-induced structural relaxation, as measured by the self-part of the intermediate structure factor, was found to be the same in both cases. This suggests that the energy barriers that must be overcome for their nucleation continually grow in the case of constant-volume deformation, but remain the same if the deformation is carried out at constant pressure.
0887-6266
2057-2065
Utz, Marcel
c84ed64c-9e89-4051-af39-d401e423891b
Peng, Qing
5302092d-22de-4b60-abc4-3c10953590c5
Nandagopal, Magesh
a08fa4a0-1288-413d-95a2-82eca7d1d8f8
Utz, Marcel
c84ed64c-9e89-4051-af39-d401e423891b
Peng, Qing
5302092d-22de-4b60-abc4-3c10953590c5
Nandagopal, Magesh
a08fa4a0-1288-413d-95a2-82eca7d1d8f8

Utz, Marcel, Peng, Qing and Nandagopal, Magesh (2004) Athermal simulation of plastic deformation in amorphous solids at constant pressure. [in special issue: Special Issue dedicated to the 90th birthday of Robert N. Haward] Journal of Polymer Science Part B: Polymer Physics, 42 (11), 2057-2065. (doi:10.1002/polb.20092).

Record type: Article

Abstract

An algorithm is introduced for the molecular simulation of constant-pressure plastic deformation in amorphous solids at zero temperature. This allows to directly study the volume changes associated with plastic deformation(dilatancy) in glassy solids. In particular, the dilatancy of polymer glasses is an important aspect of their mechanical behavior. The new method is closely related to Berendsen’s barostat, which is widely used for molecular dynamics simulations at constant pressure. The new algorithm is applied to plane strain compression of a binary Lennard-Jones glass. Conditions of constant volume lead to an increase of pressure with strain, and to a
concommitant increase in shear stress. At constant (zero) pressure, by contrast, thshear stress remains constant up to the largest strains investigated, while the
system density decreases linearly with strain. The linearity of this decrease suggests that each elementary shear relaxation event brings about an increase in volume which is proportional to the amount of shear. In contrast to the stress–strain behavior, the strain-induced structural relaxation, as measured by the self-part of the intermediate structure factor, was found to be the same in both cases. This suggests that the energy barriers that must be overcome for their nucleation continually grow in the case of constant-volume deformation, but remain the same if the deformation is carried out at constant pressure.

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Published date: 2004
Organisations: Magnetic Resonance

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Local EPrints ID: 354767
URI: https://eprints.soton.ac.uk/id/eprint/354767
ISSN: 0887-6266
PURE UUID: 2f970e2c-7ac7-4121-8cf7-6edbb03fbbda
ORCID for Marcel Utz: ORCID iD orcid.org/0000-0003-2274-9672

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Date deposited: 22 Oct 2013 10:38
Last modified: 07 Aug 2019 00:34

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Author: Marcel Utz ORCID iD
Author: Qing Peng
Author: Magesh Nandagopal

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