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Structure of molten yttrium chloride in an ionic model

Technical Report:

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.
Authors:
Pastore, G; [1]  Akdeniz, Z; Tosi, M P
  1. Trieste Univ. (Italy). Ist. di Fisica Teorica
Publication Date:
Jun 01, 1991
Product Type:
Technical Report
Report Number:
IC-91/123
Reference Number:
SCA: 665000; PA: AIX-22:081833; SN: 91000608924
Resource Relation:
Other Information: PBD: Jun 1991
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; MOLTEN SALTS; STRUCTURE FACTORS; YTTRIUM CHLORIDES; CORRELATION FUNCTIONS; 665000; PHYSICS OF CONDENSED MATTER
OSTI ID:
10105074
Research Organizations:
International Centre for Theoretical Physics (ICTP), Trieste (Italy)
Country of Origin:
IAEA
Language:
English
Other Identifying Numbers:
Other: ON: DE92609235; TRN: XA9129645081833
Availability:
OSTI; NTIS (US Sales Only); INIS
Submitting Site:
INIS
Size:
16 p.
Announcement Date:
Jun 30, 2005

Technical Report:

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}
}