Surface molecular dynamics simulation with two orthogonal surface steps: how to beat the particle conservation problem

Details Surface molecular dynamics simulation with two orthogonal surface steps: how to beat the particle conservation problem Surface molecular dynamics simulation with two orthogonal surface steps: how to beat the particle conservation problem

2000-10-25

arxiv.org/abs/cond-mat/0010389v1

Surf. Sci. 482-485 (2001) 418

Physics

Condensed Matter

Materials Science

9 pages, 5 figures, accepted for publication in Surface Science (ECOSS-19)

Scientific paper

10.1016/S0039-6028(00)01035-9

Due to particle conservation, Canonical Molecular Dynamics (MD) simulations fail in the description of surface phase transitions involving coverage or lateral density changes. However, a step on the surface can act effectively as a source or a sink of atoms, in the simulation as well as in real life. A single surface step can be introduced by suitably modifying planar Periodic Boundary Conditions (PBC), to accommodate the generally inequivalent stacking of two adjacent layers. We discuss here how, through the introduction of two orthogonal surface steps, particle number conservation may no longer represent a fatal constraint for the study of these surface transitions. As an example, we apply the method for estimating temperature-induced lateral density increase of the reconstructed Au (001) surface; the resulting anisotropic cell change is consistent with experimental observations. Moreover, we implement this kind of scheme in conjunction with the variable curvature MD method, recently introduced by our group.

Affiliated with

Also associated with

No associations

Rating

Surface molecular dynamics simulation with two orthogonal surface steps: how to beat the particle conservation problem does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Surface molecular dynamics simulation with two orthogonal surface steps: how to beat the particle conservation problem, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Surface molecular dynamics simulation with two orthogonal surface steps: how to beat the particle conservation problem will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-105354