An extension of the quasicontinuum treatment of multiscale solid systems to nonzero temperature.

نویسندگان

  • D J Diestler
  • Z-B Wu
  • X C Zeng
چکیده

Covering the solid lattice with a finite-element mesh produces a coarse-grained system of mesh nodes as pseudoatoms interacting through an effective potential energy that depends implicitly on the thermodynamic state. Use of the pseudoatomic Hamiltonian in a Monte Carlo simulation of the two-dimensional Lennard-Jones crystal yields equilibrium thermomechanical properties (e.g., isotropic stress) in excellent agreement with "exact" fully atomistic results.

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عنوان ژورنال:
  • The Journal of chemical physics

دوره 121 19  شماره 

صفحات  -

تاریخ انتشار 2004