We 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.

A long time scale dynamics technique has been used to model the evaporation, ion-beam assist and magnetron sputtering of thin metal films over realistic time scales. Two fcc metals have been investigated; silver and aluminium. We illustrate how the technique can be used to model growth of these films over experimental time scales, while investigating individual growth mechanisms and surface diffusion events. Long time dynamics is achieved through an on-the-fly Kinetic Monte Carlo method, which determines diffusion pathways and barriers, in parallel, with no prior knowledge of the involved transitions. It was found that Ag has the ability to grow smooth surfaces, using several mechanisms including multiple atom concerted motion, exchange mechanisms and damage and repair systems. Ag {111} and {100} grew dense, complete and crystalline film when sputtering was simulated, whereas evaporation produced incomplete layers. The inclusion of Ar in the ionbeam assisted evaporation of Ag {111} aided growth by transferring more energy to the surface atoms allowing increased diffusion. Al {111} however shows slightly different patterns; growth via evaporation and magnetron sputtering shows only slight differences and the inclusion of the ionbeam assist actually damages the film beyond repair producing subsurface Ar clusters where Al atoms were displaced creating voids throughout the film. Al {100}, similar to Ag {100} grows denser and more complete film when grown via sputtering rather than evaporation. Results show that the energy of the deposition method used, plays a vital role in the resulting thin film and substrate quality.

Results are presented for modelling of the evaporation and magnetron sputter deposition of Zn x O y onto an O-terminated ZnO (000 1) wurtzite surface. Growth was simulated through a combination of molecular dynamics (MD) and an on-the-fly kinetic Monte Carlo (otf-KMC) method, which finds diffusion pathways and barriers without prior knowledge of transitions. We examine the effects of varying experimental parameters, such as substrate bias, distribution of the deposition species and annealing temperature. It was found when comparing evaporation and sputtering growth that the latter process results in a denser and more crystalline structure, due to the higher deposition energy of the arriving species. The evaporation growth also exhibits more stacking faults than the sputtered growth. Post-annealing at 770 K did not allow complete recrystallization, resulting in films which still had stacking faults where monolayers formed in the zinc blende phase, whereas annealing at 920 K enabled the complete recrystallization of some films to the wurtzite structure. At the latter temperature atoms could also sometimes be locked in the zinc blende phase after annealing. When full recrystallization did not take place, both wurtzite and zinc blende phases were seen in the same layer, resulting in a phase boundary. Investigation of the various distributions of deposition species showed that, during evaporation, the best quality film resulted from a stoichiometric distribution where only ZnO clusters were deposited. During sputtering, however, the best quality film resulted from a slightly O rich distribution. Two stoichiometric distributions, one involving mainly ZnO clusters and the other involving mainly single species, showed that the distribution of deposition species makes a huge impact on the grown film. The deposition of predominantly single species causes many more O atoms at the surface to be sputtered or reflected, resulting in an O deficiency of up to 18% in the deposited film and therefore resulting in more stacking faults and phase boundaries. The methods used allow analysis of key mechanisms that occur during the growth process and give hints as to the optimum conditions under which complete crystalline layers can form.

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Results are presented for modeling the growth of TiO 2 on the rutile (110) surface. We illustrate how long time scale dynamics techniques can be used to model thin film growth at realistic growth rates. The system evolution between deposition events is achieved through an on-the-fly Kinetic Monte Carlo method, which finds diffusion pathways and barriers without prior knowledge of transitions. We examine effects of various experimental parameters, such as substrate bias, plasma density, and stoichiometry of the deposited species. Growth of TiO 2 via three deposition methods has been investigated: evaporation (thermal and electron beam), ion-beam assist, and reactive magnetron sputtering. We conclude that the evaporation process produces a void filled, incomplete structure even with the low-energy ion-beam assist, but that the sputtering process produces crystalline growth. The energy of the deposition method plays an important role in the film quality.