Classically exact surface diffusion constants at arbitrary temperature
An expression is presented for computing the classical diffusion constant of a point defect (e.g., adatom) in an infinite lattice of binding sites at arbitrary temperature. The transition state theory diffusion constant is simply multiplied by a dynamical correction factor that is computed from short-time classical trajectories initiated at the site boundaries. The time scale limitations of direct molecular dynamics are thus avoided in the low and middle temperature regimes. The expression resulted from taking the time derivative of the particle mean square displacement in the lattice-discretized coordinate system. Applications are presented for surface diffusion on fcc(100) and fcc(111) Lennard-Jones crystal faces. 14 refs., 3 figs.
- Research Organization:
- Los Alamos National Lab., NM (USA)
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 6760824
- Report Number(s):
- LA-UR-88-2784; CONF-881002-6; ON: DE88016161
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CRYSTAL FACES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
DATA
DIFFUSION
DYNAMICS
EQUATIONS
INFORMATION
LENNARD-JONES POTENTIAL
MATHEMATICAL MODELS
MECHANICS
MOLECULAR MODELS
MONTE CARLO METHOD
NUMERICAL DATA
POTENTIALS
TRAJECTORIES