Please use this identifier to cite or link to this item:
http://hdl.handle.net/2289/1318
Title: | Elastic constants from microscopic strain fluctuations |
Authors: | Sengupta, Surajit Nielaba, Peter Rao, Madan Binder, K. |
Issue Date: | Feb-2000 |
Publisher: | The American Physical Society |
Citation: | Physical Review E, 2000, Vol.61, 1072-1080 |
Abstract: | Fluctuations of the instantaneous local Lagrangian strain εij(r,t), measured with respect to a static “reference” lattice, are used to obtain accurate estimates of the elastic constants of model solids from atomistic computer simulations. The measured strains are systematically coarse-grained by averaging them within subsystems (of size Lb) of a system (of total size L) in the canonical ensemble. Using a simple finite size scaling theory we predict the behavior of the fluctuations 〈εijεkl〉 as a function of Lb/L and extract elastic constants of the system in the thermodynamic limit at nonzero temperature. Our method is simple to implement, efficient, and general enough to be able to handle a wide class of model systems, including those with singular potentials without any essential modification. We illustrate the technique by computing isothermal elastic constants of “hard” and “soft” disk triangular solids in two dimensions from Monte Carlo and molecular dynamics simulations. We compare our results with those from earlier simulations and theory. |
URI: | http://hdl.handle.net/2289/1318 |
ISSN: | 1550-2376 (online) 1539-3755 |
Alternative Location: | http://link.aps.org/abstract/PRE/v61/p1072 |
Copyright: | (2000) by the American Physical Society |
Appears in Collections: | Research Papers (TP) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
2000 PR-E.61.P1072.pdf | 9p. | 142.22 kB | Adobe PDF | View/Open |
Items in RRI Digital Repository are protected by copyright, with all rights reserved, unless otherwise indicated.