Abstract
We report calculations of the liquid pair structure of YCl{sub 3} as a prototype for strongly ionic melts of lanthanide metal trichlorides. The calculations adopt an ionic model involving pair potentials of the Busing type, with parameters for the Y{sup 3+} ion adjusted to the Y - Cl bond length in the YCl{sub 3} crystal and to the breathing mode frequency of the (YCl{sub 6}){sup 3} - octahedral unit. The model is solved in the hypernetted chain approximation and the results are tested against neutron diffraction data on the Faber-Ziman structure factor and the total pair correlation function of molten YCl{sub 3}. The calculated partial structure factors and pair correlation functions provide insight on the origin and nature of the short-range and intermediate-range order in the melt. (author). 18 refs, 5 figs 1 tab.
Citation Formats
Pastore, G, Akdeniz, Z, and Tosi, M P.
Structure of molten yttrium chloride in an ionic model.
IAEA: N. p.,
1991.
Web.
Pastore, G, Akdeniz, Z, & Tosi, M P.
Structure of molten yttrium chloride in an ionic model.
IAEA.
Pastore, G, Akdeniz, Z, and Tosi, M P.
1991.
"Structure of molten yttrium chloride in an ionic model."
IAEA.
@misc{etde_10105074,
title = {Structure of molten yttrium chloride in an ionic model}
author = {Pastore, G, Akdeniz, Z, and Tosi, M P}
abstractNote = {We report calculations of the liquid pair structure of YCl{sub 3} as a prototype for strongly ionic melts of lanthanide metal trichlorides. The calculations adopt an ionic model involving pair potentials of the Busing type, with parameters for the Y{sup 3+} ion adjusted to the Y - Cl bond length in the YCl{sub 3} crystal and to the breathing mode frequency of the (YCl{sub 6}){sup 3} - octahedral unit. The model is solved in the hypernetted chain approximation and the results are tested against neutron diffraction data on the Faber-Ziman structure factor and the total pair correlation function of molten YCl{sub 3}. The calculated partial structure factors and pair correlation functions provide insight on the origin and nature of the short-range and intermediate-range order in the melt. (author). 18 refs, 5 figs 1 tab.}
place = {IAEA}
year = {1991}
month = {Jun}
}
title = {Structure of molten yttrium chloride in an ionic model}
author = {Pastore, G, Akdeniz, Z, and Tosi, M P}
abstractNote = {We report calculations of the liquid pair structure of YCl{sub 3} as a prototype for strongly ionic melts of lanthanide metal trichlorides. The calculations adopt an ionic model involving pair potentials of the Busing type, with parameters for the Y{sup 3+} ion adjusted to the Y - Cl bond length in the YCl{sub 3} crystal and to the breathing mode frequency of the (YCl{sub 6}){sup 3} - octahedral unit. The model is solved in the hypernetted chain approximation and the results are tested against neutron diffraction data on the Faber-Ziman structure factor and the total pair correlation function of molten YCl{sub 3}. The calculated partial structure factors and pair correlation functions provide insight on the origin and nature of the short-range and intermediate-range order in the melt. (author). 18 refs, 5 figs 1 tab.}
place = {IAEA}
year = {1991}
month = {Jun}
}