Classically exact surface diffusion constants at arbitrary temperature

Journal Article · Mon May 01 00:00:00 EDT 1989 · J. Vac. Sci. Technol., A; (United States)

DOI:https://doi.org/10.1116/1.576017· OSTI ID:6317971

Voter, A F; Cohen, J M

An expression is presented for computing the classical diffusion constant of a point defect (e.g., an 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 results 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.

• Research Organization: Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico
• OSTI ID: 6317971
• Journal Information: J. Vac. Sci. Technol., A; (United States), Journal Name: J. Vac. Sci. Technol., A; (United States) Vol. 7:3; ISSN JVTAD
• Country of Publication: United States
• Language: English

Related Subjects

656002* -- Condensed Matter Physics-- General Techniques in Condensed Matter-- (1987-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CRYSTAL DEFECTS
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
DIFFUSION
FCC LATTICES
LENNARD-JONES POTENTIAL
POTENTIALS
SURFACE PROPERTIES
TEMPERATURE DEPENDENCE