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pro vyhledávání: '"Michael J Castiglione"'
The crystal structure of PbSnF4 and the nature of the anion diffusion mechanism which characterizes its high ionic conductivity have been investigated by impedance spectroscopy, powder neutron diffraction and computer simulation methods. The ionic co
Externí odkaz:
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https://ora.ox.ac.uk/objects/uuid:f27fb201-f703-40d3-968b-4f92c1661335
https://ora.ox.ac.uk/objects/uuid:f27fb201-f703-40d3-968b-4f92c1661335
Autor:
Michael J Castiglione, Paul A. Madden
Publikováno v:
Journal of Physics: Condensed Matter. 13:9963-9983
Computer simulations of the β-phase of PbF2 using a polarizable ion interaction potential are described. Studies of KF- and YF3-doped PbF2, as well as the pure material are included. The simulations reproduce the macroscopic observables associated w
Publikováno v:
Zeitschrift für Naturforschung A. 54:605-610
The structures of melts containing cryolite have proved difficult to confirm, despite decades of study, on account of the high temperatures and corrosiveness of these melts. Raman spectroscopy has so far provided the majority of the insight into the
Publikováno v:
JOURNAL OF PHYSICS-CONDENSED MATTER. 13(1)
Computer simulation studies of the F--ion motion in pure and KF-doped ?-PbF2 are described. The aliovalent doping introduces vacancies into the crystal lattice which promote a significant degree of ionic motion, as witnessed by nuclear magnetic reson
Autor:
Clare P. Grey, Michael J Castiglione, Francis Wang, Paul A. Madden, Mark Wilson, Santanu Chaudhuri
Publikováno v:
MRS Proceedings. 658
A combined approach, using solid state NMR and Molecular Dynamics (MD) simulations, has been employed in this work to investigate fluoride-ion motion in the PbSnF4 family of anionic conductors, materials that contain double layers of Sn2+ and M2+ cat
Publikováno v:
JOURNAL OF PHYSICS-CONDENSED MATTER. 11(46)
An interionic potential to describe the interactions in PbF2 is constructed from ab initia calculations. The potential is based upon formal ionic charges and includes polarization effects arising from the induced dipoles on both anions and cations. T
Publikováno v:
PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 1(1)
The generation of suitable interaction potentials with which to study the coordination chemistry of Al3+ ions in Na(x)AlF(3+x) mixtures by computer simulation is described. The potentials reflect an 'extended ionic' model of the interactions in this