Reverse monte carlo model calculations on a-C:H two-component systems

Pusztai, L. and Newport, Robert J. (1996) Reverse monte carlo model calculations on a-C:H two-component systems. Zeitschrift Fur Physik B-Condensed Matter, 101 (4). pp. 631-636. ISSN 0722-3277. (doi: ) (Full text available)

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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 correlation functions (ppcF) for these materials is possible on the basis of limited scattering vector range.

Item Type: Article
Subjects: Q Science
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: J.M. Smith
Date Deposited: 28 Apr 2009 13:43 UTC
Last Modified: 16 Jan 2017 23:55 UTC
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