Smith-R-Atomistic.pdf (1.82 MB)
Atomistic surface erosion and thin film growth modelled over realistic time scales
journal contribution
posted on 2012-02-10, 09:56 authored by Chris Scott, Sabrina Blackwell, Louis J. Vernon, Steven KennySteven Kenny, Michael WallsMichael Walls, Roger SmithWe present results of atomistic modelling of surface growth and sputtering using a multi-time scale
molecular dynamics–on-the-fly kinetic Monte Carlo scheme which allows simulations to be carried
out over realistic experimental times. The method uses molecular dynamics to model the fast
processes and then calculates the diffusion barriers for the slow processes on-the-fly, without any
preconceptions about what transitions might occur. The method is applied to the growth of metal and
oxide materials at impact energies typical for both vapour deposition and magnetron sputtering. The
method can be used to explain growth processes, such as the filling of vacancies and the formation
of stacking faults. By tuning the variable experimental parameters on the computer, a parameter set
for optimum crystalline growth can be determined. The method can also be used to model sputtering
where the particle interactions with the surface occur at a higher energy. It is shown how a steady
state can arise in which interstitial clusters are continuously being formed below the surface during
an atom impact event which also recombine or diffuse to the surface between impact events. For fcc
metals the near surface region remains basically crystalline during the erosion process with a pitted
topography which soon attains a steady state roughness.
History
School
- Science
Department
- Mathematical Sciences
Citation
SCOTT, C. ... et al., 2011. Atomistic surface erosion and thin film growth modelled over realistic time scales. Journal of Chemical Physics, 135, 174706.Publisher
© American Institute of PhysicsVersion
- VoR (Version of Record)
Publication date
2011Notes
This article was published in the Journal of Chemical Physics [© American Institute of Physics] and the definitive version is available at: http://dx.doi.org/10.1063/1.3657436Publisher version
Language
- en