Nonlinear molecular dynamics and Monte Carlo algorithms.
1992
Equations of motion for the molecular dynamics simulation of crystals are presented; the atomic degrees of freedom are coupled to a thermal reservoir to control temperature and to an elastic reservoir to control the deformation of the lattice, while satisfying a nonlinear stress-strain relation. The exact treatment of finite deformations of the lattice leads to a formulation of the tensorial virial theorem that accounts for the elastic response of the crystal to an inclusion of a new structural phase
Keywords:
- Correction
- Source
- Cite
- Save
- Machine Reading By IdeaReader
0
References
17
Citations
NaN
KQI