Neutrons in Disordered Matter: Proceedings Euroconference '94 : Stockholm, Sweden, 9-13 June, 1994Monique Dahlborg, Ulf Dahlborg |
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Page 65
... electronic total energies , it is more accurate to use the ordi- nary LMTO method . Thus we propose a hybrid method where electronic and vibrational contributions to the free energy are computed independently . This is an advantage for ...
... electronic total energies , it is more accurate to use the ordi- nary LMTO method . Thus we propose a hybrid method where electronic and vibrational contributions to the free energy are computed independently . This is an advantage for ...
Page 67
... Electronic and vibrational free energy For Ti and Zr we have also calculated the electronic free energy for bcc and hcp ( c / a = 1.59 ) lattices . At T = 0 hcp is more stable in both cases . In Fig . 5 we show the thermal behaviour of ...
... Electronic and vibrational free energy For Ti and Zr we have also calculated the electronic free energy for bcc and hcp ( c / a = 1.59 ) lattices . At T = 0 hcp is more stable in both cases . In Fig . 5 we show the thermal behaviour of ...
Page 68
... electronic one , so adding the vibrational results to the electronic results for phase stability will not drastically change the conclusions . 3. Conclusion In this work we have developed a new method for the study of electronic and ...
... electronic one , so adding the vibrational results to the electronic results for phase stability will not drastically change the conclusions . 3. Conclusion In this work we have developed a new method for the study of electronic and ...
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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