Microstructure of an industrial char by diffraction techniques and Reverse Monte

2019-08-14 06:51:35

char diffraction Monte Carlo disordered

责任者: Petersen, Tim;Yarovsky, Irene;Snook, Ian;McCulloch, Dougal G.;Opletal, George 单位: Department of Applied Physics, RMIT University, Melbourne, Vic. 3001, Australia 来源出处: Carbon,2004,42(12-13):2457-2469 摘要: The disordered microstructure of an industrial carbonaceous char has been characterised using X-ray, neutron and electron diffraction techniques to obtain pair correlation functions. Whilst consistency has been observed between all three techniques, electron diffraction has been found to have advantages by allowing data to be collected over a large range of scattering angles as well as without interference from crystalline regions within the char. Based on the experimentally obtained pair correlation functions, Hybrid Reverse Monte Carlo (HRMC) simulations have also been performed to generate experimentally consistent nanoscale models of the disordered carbonaceous char. The model char structures comprise disordered and buckled graphitic sheets containing a small percentage of interstitial diamond-like atoms between the sheets. © 2004 Elsevier Ltd. All rights reserved. 关键词: Coal;Microstructure;Buckling;Heat treatment;Crystallography;Graphite;Crystalline materials;Nanostructured materials;Neutron scattering;Fracture;X ray diffraction;Electron diffraction;Monte Carlo methods;Electron energy loss spectroscopy (EELS);Hybrid reverse Monte Carlo (HRMC) modeling;Diffraction patterns;Correlation functions