Graduate Thesis Or Dissertation
 

Fundamental studies of atomic diffusion by computer simulation of atomic processes on the giga event scale and multiple PC's in parallel

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  • The classic treatment of diffusion by Einstein and by Chandrasekhar assumed conservative boundary conditions; mobile species were neither created nor destroyed on the sample surface. It is normal to assume that vacancies and host interstitials are created and annihilated on incoherent interfaces or free surfaces; i.e., these are assumed to be perfect sources and sinks. Impurities may also be gained or lost at an interface. It seems that no analytic solutions are available for diffusion with annihilating boundary conditions. In this thesis, the author presents massive data obtained by giga event Monte Carlo simulation of the macro-consequence of atomic level assumptions using VIDSIM, a computer simulation program for the simulation of point defect diffusion and interaction in diamond and zinc-blend structure crystals. The author contrasts these results with the error function complement (ERFC) forms obtained with conservative boundary conditions. An empirical formula is proposed with the help of DF_FIT, a fitting program developed by the author to conduct the statistical analysis and fitting the experimental data to certain functions typical for diffusion processes. Investigations on the redistributions of impurities in an atomiclayer- doped (ALD) host materials such as Si is reported. Asymmetric diffusion of ALD impurities is observed and demonstrated.
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