Neutrons in Disordered Matter: Proceedings Euroconference '94 : Stockholm, Sweden, 9-13 June, 1994Monique Dahlborg, Ulf Dahlborg |
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Page 65
... calculated total energy is obtained for different o , i.e. T due to vibrations . But for calculating electronic total energies , it is more accurate to use the ordi- nary LMTO method . Thus we propose a hybrid method where electronic ...
... calculated total energy is obtained for different o , i.e. T due to vibrations . But for calculating electronic total energies , it is more accurate to use the ordi- nary LMTO method . Thus we propose a hybrid method where electronic ...
Page 163
... calculated and experimental structure factors is made through the following x2 test : x2 1 по == Σ [ Qi Sc ( Qi ) - Q¡ SE ( Qi ) ] 2 no i = 1 - ( 1 ) where no is the number of Q points in the scattering curve and SE and Sc are the ...
... calculated and experimental structure factors is made through the following x2 test : x2 1 по == Σ [ Qi Sc ( Qi ) - Q¡ SE ( Qi ) ] 2 no i = 1 - ( 1 ) where no is the number of Q points in the scattering curve and SE and Sc are the ...
Page 186
... calculated surface area of these samples have to be considered as an estimate . ( SSP ) of type DRAGONIT 25 High ... calculated and the measured scattering curve parameter . These calculations confirm the existing behaviour ( dΣ / dN ...
... calculated surface area of these samples have to be considered as an estimate . ( SSP ) of type DRAGONIT 25 High ... calculated and the measured scattering curve parameter . These calculations confirm the existing behaviour ( dΣ / dN ...
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Ź alloys amorphous analysis atoms behaviour binary bond angle bond length calculated carbon black chain Chem clusters configuration contribution coordination number correlation functions corresponding Cryst crystal crystalline curves determined diffraction data diffuse scattering disorder distances distribution function doped dynamics EISF elastic electronic energy EXAFS experimental data experiments fractal graphite hydration hydrogen ice Ih intensity interaction interatomic lattice layer liquid Me-O measured melt metallic glasses metalloid method molecular molecules neighbours neutron diffraction neutron scattering Ni-Nb Ni-Ni observed obtained oxygen pair correlation functions partial structure factors peak phase photons Phys Physica Scripta Physics polymer potential Q range Qmax radial distribution function Reverse Monte Carlo Rietveld refinement RMC model rotation sample scat scattering length short range order shown simulation solid structural parameters structure factor surface surfactant symmetry Table temperature tering tion titanium dioxide total structure factor X-ray