Transition state theory description of surface self-diffusion: Comparison with classical trajectory results

Journal Article · Fri Jun 01 04:00:00 EDT 1984 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.446610· OSTI ID:6822854

Voter, A F; Doll, J D

We have computed the surface self-diffusion constants on four different crystal faces (fcc(111), fcc(100), bcc(110), and bcc(211)) using classical transition state theory methods. These results can be compared directly with previous classical-trajectory results which used the same Lennard-Jones 6-12 potential and template model; the agreement is good, though dynamical effects are evident for the fcc(111) and bcc(110) surfaces. Implications are discussed for low-temperature diffusion studies, which are inaccessible to direct molecular dynamics, and the use of ab initio potentials rather than approximate pairwise potentials.

• Research Organization: Chemistry Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
• OSTI ID: 6822854
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 80:11; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ADSORPTION
ATOMS
CRYSTAL FACES
DIFFUSION
DYNAMICS
KINETICS
LENNARD-JONES POTENTIAL
MECHANICS
POTENTIALS
SELF-DIFFUSION
SORPTION