Neutrons in Disordered Matter: Proceedings Euroconference '94 : Stockholm, Sweden, 9-13 June, 1994Monique Dahlborg, Ulf Dahlborg |
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Page 65
... 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 and vibrational ...
... 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 and vibrational ...
Page 92
... energy vs. volume and magne- tization for FM B2 and A1 FeV compounds . The total energy curves E ( V ) for the two structure are nearly similar and therefore the equilibrium and bulk properties do not differ substantially ; respectively ...
... energy vs. volume and magne- tization for FM B2 and A1 FeV compounds . The total energy curves E ( V ) for the two structure are nearly similar and therefore the equilibrium and bulk properties do not differ substantially ; respectively ...
Page 112
... energy to about 100 keV has a drastic effect on the absorp- tion coefficient . Photons in the high energy range can be obtained conve- niently from modern synchrotron sources . High energy photon diffraction has additional further ...
... energy to about 100 keV has a drastic effect on the absorp- tion coefficient . Photons in the high energy range can be obtained conve- niently from modern synchrotron sources . High energy photon diffraction has additional further ...
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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