Issue 8, 2009

Modeling adatom surface processes during crystal growth: A new implementation of the Metropolis Monte Carlo algorithm

Abstract

In this paper, a new implementation of the Metropolis Monte Carlo (MMC) algorithm is presented. When combining the MMC model with a molecular dynamics (MD) code, crystal growth by plasma-enhanced chemical vapor deposition can be simulated. As the MD part simulates impacts of growth species onto the surface on a time scale of picoseconds, the MMC algorithm simulates the slower adatom surface processes. The implementation includes a criterion for the selection of atoms that are allowed to be displaced during the simulation, and a criterion of after how many MMC cycles the simulation is stopped. We performed combined MD-MMC simulations for hydrocarbon species that are important for the growth of ultrananocrystalline diamond (UNCD) films at partially hydrogenated diamond surfaces, since this implementation is part of a study of the growth mechanisms of (ultra)nanocrystalline diamond films. Exemplary for adatom arrangements during the growth of UNCD, the adatom surface behavior of C and C2H2 at diamond (111)1 × 1, C and C4H2 at diamond (111)1 × 1 and C3 at diamond (100)2 × 1 has been investigated. For all cases, the diamond crystal structure is pursued under the influence of MMC simulation. Additional longer time-scale MD simulations put forward very similar structures, verifying the MMC algorithm. Nevertheless, the MMC simulation time is typically one order of magnitude shorter than the MD simulation time.

Graphical abstract: Modeling adatom surface processes during crystal growth: A new implementation of the Metropolis Monte Carlo algorithm

Article information

Article type
Paper
Submitted
19 Dec 2008
Accepted
24 Mar 2009
First published
07 Apr 2009

CrystEngComm, 2009,11, 1597-1608

Modeling adatom surface processes during crystal growth: A new implementation of the Metropolis Monte Carlo algorithm

M. Eckert, E. Neyts and A. Bogaerts, CrystEngComm, 2009, 11, 1597 DOI: 10.1039/B822973M

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