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Elastic constants from microscopic strain fluctuations | | Surajit Sengupta
; Peter Nielaba
; Madan Rao
; K. Binder
; | | Date: |
4 Jun 1999 | | Subject: | cond-mat | | Affiliation: | U. Mainz), Peter Nielaba (U. Konstanz), Madan Rao (RRI, Bangalore) and K. Binder (U. Mainz | | Abstract: | Fluctuations of the instantaneous local Lagrangian strain $epsilon_{ij}(f{r},t)$, 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 $L_b$) of a system (of total size $L$) in the canonical ensemble. Using a simple finite size scaling theory we predict the behaviour of the fluctuations $$ as a function of $L_b/L$ and extract elastic constants of the system {em 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 the ``soft’’ and the hard disk triangular solids in two dimensions from molecular dynamics and Monte Carlo simulations. We compare our results with those from earlier simulations and density functional theory. | | Source: | arXiv, cond-mat/9906063 | | Services: | Forum | Review | PDF | Favorites | |
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