A kinetic Monte Carlo Model of Silicon CVD Growth from a Mixed H2/siH4 Gas Source

1999 ◽  
Vol 584 ◽  
Author(s):  
M. Fearn ◽  
M. Sayed ◽  
J. H. Jefferson ◽  
D. J. Robbins
Keyword(s):  
Experimental Data ◽  
Growth Rate ◽  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Hydrogen Desorption ◽  
Time Step ◽  
Cvd Growth ◽  
Step Algorithm ◽  
Dynamics Simulations

AbstractWe report the development of an atomistic scale Kinetic Monte Carlo model of silicon CVD growth. By employing a variable time step algorithm, simulations have been performed over a range of time scales, enabling direct comparison with experimental data. The validity of using the kinetic theory of gases for evaluating steady state incoming particle fluxes within the model is demonstrated by comparison with computational fluid dynamics simulations. The model is applied to study hydrogen desorption rates from Si(001) and the dependence of silicon growth rate on substrate temperature, with results found to be in good agreement with experimental data. An experimentally observed decrease of growth rate with increasing H2 partial pressure is also reproduced by the model and shown to be caused by a decrease in silane adsorption on a hydrogen-rich surface.

Computational Investigation of Selective MOVPE of AlxGa1-xAs in Presence of Hcl

2001 ◽  
Vol 701 ◽  
Author(s):  
Maria Nemirovskaya ◽  
Carlo Cavallotti ◽  
Klavs Jensen
Keyword(s):  
Fluid Dynamics ◽  
Monte Carlo ◽  
Transition State ◽  
Gas Phase ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Operating Conditions ◽  
Morphology Evolution ◽  
Computational Investigation ◽  
Dynamics Simulations

ABSTRACTThe deposition of AlGaAs in the presence of HCl was investigated at the macroscopic and mesoscopic scales. Fluid dynamics simulations were first performed in order to study the dependence of the deposition rate on the operating conditions. Unknown gas phase and surface kinetic parameters were estimated by quantum chemistry and transition state computations. The fluxes of all species to the surface were thus computed and provided the input to a kinetic Monte Carlo model used to investigate the morphology evolution of the film.

Atomistic and Continuum Simulations of the Homo-Epitaxial Growth of SiC

2009 ◽  
Vol 615-617 ◽  
pp. 73-76 ◽  
Author(s):  
Massimo Camarda ◽  
Antonino La Magna ◽  
Francesco La Via
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Growth Rate ◽  
Silicon Carbide ◽  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Recent Experimental Data ◽  
Homoepitaxial Growth ◽  
Continuous Models ◽  
Kinetic Monte Carlo Simulations

Using joined super-lattice Kinetic Monte Carlo simulations, continuous modelling and recent experimental data on the homoepitaxial growth of 4H Silicon Carbide we study the transition between monocrystalline and polycrystalline growth in terms of misorientation cut, growth rate and temperature. We compare these optimally calibrated results both with previous continuous models and literature data. We demonstrate that this study was, indeed, necessary to correctly reformulate the phase diagram of the transition.

Computational Investigation of Selective Movpe of AlXGa1-XAs in Presence of Hcl

2001 ◽  
Vol 696 ◽  
Author(s):  
Maria Nemirovskaya ◽  
Carlo Cavallotti ◽  
Klavs Jensen
Keyword(s):  
Fluid Dynamics ◽  
Monte Carlo ◽  
Transition State ◽  
Gas Phase ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Operating Conditions ◽  
Morphology Evolution ◽  
Computational Investigation ◽  
Dynamics Simulations

AbstractThe deposition of AlGaAs in the presence of HCl was investigated at the macroscopic and mesoscopic scales. Fluid dynamics simulations were first performed in order to study the dependence of the deposition rate on the operating conditions. Unknown gas phase and surface kinetic parameters were estimated by quantum chemistry and transition state computations. The fluxes of all species to the surface were thus computed and provided the input to a kinetic Monte Carlo model used to investigate the morphology evolution of the film.

Defect diffusion in hcp Zirconium: A kinetic Monte Carlo approach

2003 ◽  
Vol 792 ◽  
Author(s):  
C. Arévalo ◽  
M.J. Caturla ◽  
J.M. Perlado
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Model ◽  
Average Cluster Size ◽  
Fixed Temperature ◽  
Molecular Dynamics Calculations ◽  
Dynamics Simulations ◽  
Average Cluster ◽  
Cascade Damage

ABSTRACTWe have studied diffusion of defects produced during irradiation in hcp zirconium through a kinetic Monte Carlo model. The input data for these simulations is based on molecular dynamics calculations and from experiments whenever available. The initial cascade damage produced by recoils of 25 keV energy from molecular dynamics simulations has been followed for times of hours at a fixed temperature of 600K. We have calculated the number of freely migrating defects, the recombination ratio between vacancies and interstitials, the defects surviving in the bulk as well as the average cluster size for these remaining defects.

3-D Atomistic Kinetic Monte Carlo Simulations of Point Defect Incorporation During CVD Diamond Film Growth

1996 ◽  
Vol 441 ◽  
Author(s):  
C. Battaile ◽  
D. J. Srolovitz ◽  
J. E. Butler
Keyword(s):  
Growth Rate ◽  
Monte Carlo ◽  
Point Defect ◽  
Film Growth ◽  
Kinetic Monte Carlo ◽  
Growth Efficiency ◽  
Three Dimensions ◽  
Kinetic Monte Carlo Simulations ◽  
Cvd Growth ◽  
Substrate Temperatures

AbstractThe incorporation of vacancies and H atoms into { 100}- and { 111 }-oriented diamond films during CVD growth in an atmosphere of H, H2, CH3, and C2H2is simulated atomistically. The growing films are represented in three dimensions by a diamond cubic lattice, and the temporal evolution of the surfaces is accomplished by a kinetic Monte Carlo method. The dimer bonding of diamond atoms on the { 100} surface is treated explicitly. Growth begins on { 100}(2xl):H and { 11 }:H surfaces containing 288 and 300 atoms, respectively, in the surface plane, and the growth of approximately sixty atomic layers (18,000 atoms) is accomplished at each of fifteen substrate temperatures between 800 and 1500 K. The growth rates depend on the combined contributions to growth from CH3and C2H2, whereas the point defect concentrations depend on the ratio of C2H2to CH3growth. The maximum { 100} growth rate is achieved at approximately 1200 K. Point defect concentrations are low at temperatures below 1300 K, but become high above 1300 K. Growth efficiency, defined as the ratio of growth rate to defect concentration, is maximum for both film orientations at substrate temperatures in the vicinity of 1100 to 1200 K.

Monte Carlo modeling of production of three alpha-particles in low energy n +12C interactions

2021 ◽  
Vol 36 (25) ◽  
pp. 2150182
Author(s):  
Khusniddin K. Olimov ◽  
Vladimir V. Lugovoi ◽  
Kosim Olimov ◽  
Maratbek Shodmonov ◽  
Kadyr G. Gulamov ◽  
...  
Keyword(s):  
Experimental Data ◽  
Monte Carlo ◽  
Monte Carlo Model ◽  
Three Dimensional ◽  
Alpha Particles ◽  
Incident Neutron ◽  
Excitation Energies ◽  
Collision Event ◽  
Direct Decay ◽  
Calculation Results

To describe [Formula: see text] interactions with production of three [Formula: see text]-particles at incident neutron kinetic energy of 14 MeV in a nuclear (photo) emulsion, a Monte Carlo model is proposed for four channels of decay of an excited carbon-12 nucleus into three [Formula: see text]-particles. The Monte Carlo calculation results describe well the experimental data on the distribution of the angle between the three-dimensional momenta of all pairs of [Formula: see text]-particles in a collision event, on the distribution of the angle between the projections of the momentum vectors of all pairs of [Formula: see text]-particles in collision event on each of the coordinate planes, on the distribution of the sum of the kinetic energies of all pairs of [Formula: see text]-particles in a collision event, and the distribution of projections of the momenta of [Formula: see text]-particles on the coordinate planes. The best agreement of the Monte Carlo model results with the experimental data is achieved if the direct decay [Formula: see text] and decay through the formation of an intermediate beryllium nucleus [Formula: see text] are generated with equal probabilities, while the excitation energies of 3.04 MeV, 1.04 MeV, and 0.1 MeV for the beryllium nucleus are generated with relative weights of 75%, 15%, and 10%, respectively.

Kinetic Monte Carlo Method

2006 ◽  
Author(s):  
Vasily Bulatov ◽  
Wei Cai
Keyword(s):  
Monte Carlo ◽  
Kinetic Monte Carlo ◽  
Dislocation Core ◽  
Dislocation Motion ◽  
Coarse Grained ◽  
Solid Thin Films ◽  
Finite Set ◽  
And Migration ◽  
Dynamics Simulations ◽  
Straight Segments

The PN model discussed in the preceding chapter is a continuum approach that requires some atomistic input to account for non-linear interactions in the dislocation core. In this chapter, we introduce yet another continuum model that uses atomistic input for a different purpose. The kinetic Monte Carlo (kMC) model does not consider any details of the core structure but instead focuses on dislocation motion on length and time scales far greater than those of the atomistic simulations. The model is especially effective for diamond-cubic semiconductors and other materials in which dislocation motion is too slow to be observed on the time scale of molecular dynamics simulations. The key idea of the kMC approach is to treat dislocation motion as a stochastic sequence of discrete rare events whose mechanisms and rates are computed within the framework of the transition state theory. Built around its unit mechanisms, the kMC model simulates dislocation motion and predicts dislocation velocity as a function of stress and temperature. This data then can be used to construct accurate mobility functions for dislocation dynamics simulations on still larger scales (Chapter 10). In this sense, kMC serves as a link between atomistic models and coarse-grained continuum models of dislocations. The kMC approach is most useful in situations where the system evolves through a stochastic sequence of events with only a few possible event types. The method has been used in a wide variety of applications other than dislocations. For example, the growth of solid thin films from vapor or in solution is known to proceed through attachment and diffusion of adatoms deposited on the surface. Based on a finite set of unit mechanisms of the motion of adatoms, kMC models accurately describe the kinetics of growth and the resulting morphology evolution of the epitaxial films [95, 96, 97]. Similar kMC models have been applied to dislocation motion in crystals with high lattice resistance, such as silicon. In these materials, dislocations consist of long straight segments interspersed with atomic-sized kinks, depicted schematically in Fig. 9.1(a) as short vertical segments. As was explained in Section 1.3, dislocation motion proceeds through nucleation and migration of kink pairs and can be described well by a kMC model.

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