Reverse monte carlo model calculations on a-C:H two-component systems
- Pusztai, L.
- Newport, Robert J.
DOIAbstract
Extensive Reverse Monte Carlo (RMC) model calculations have been performed for several hydrogenated amorphous carbon systems, for which only one, or at most two, neutron diffraction measurement(s) had been carried out. The possibility of determining the microscopic density of the samples, of estimating the chemical composition of the materials, and of deriving reliable (partial) pay correlation functions from reduced-range (Q(max) <15 A(-1)) structure factors have been investigated in particular. The number density could be determined within 10% in most of the (model) cases, whereas the estimation of the composition proved to be successful only in one of the four cases studied here. It is shown that an evaluation of the partial pair correla...
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