Short- and intermediate-range order in molten metal tribromides: a computer simulation study

被引:16
作者
Hutchinson, F [1 ]
Wilson, M [1 ]
Madden, PA [1 ]
机构
[1] Univ Oxford, Phys & Theoret Chem Lab, S Parks Rd, Oxford OX1 3QZ, England
关键词
D O I
10.1088/0953-8984/12/50/303
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
Molecular dynamics simulation studies were performed on four molten metal tribromides, MBr3, M = La, Cc, Y,Dy. The many-body (polarizable-ion) simulation potentials were constructed from recent metal trichloride potentials using physically transparent scaling arguments to account to the change in anion size and polarizability. Comparison was made with neutron scattering results by constructing the total structure factors from the simulated partial functions. In addition, difference functions, which exploit the proposed isomorphous nature of the (Dy, Y) and (La, Cc) pairs, are constructed and compared with experiment. The structural comparison between different trihalide materials is further extended by producing model structure factors, obtained by re-weighting and scaling the simulated partial structure factors for the tribromides, which are then compared with experimental structure factors for certain trichlorides and tri-iodides. Strong structural similarities are demonstrated between the different halides with similar cation-anion radius ratios. It is further suggested that the structures exhibited by the trihalides fall into a small number of characteristic structure classes. The short- and intermediate-range order within the different structure classes is then exemplified by analysis of the local coordination environments and the connectivity of the coordination polyhedra.
引用
收藏
页码:10389 / 10410
页数:22
相关论文
共 28 条
[1]   CORRELATIONS BETWEEN ENTROPY AND VOLUME OF MELTING IN HALIDE SALTS [J].
AKDENIZ, Z ;
TOSI, MP .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1992, 437 (1899) :85-96
[2]   Voids in the H-bonded network of water and their manifestation in the structure factor [J].
Barker, DR ;
Wilson, M ;
Madden, PA ;
Medvedev, NN ;
Geiger, A .
PHYSICAL REVIEW E, 2000, 62 (01) :1427-1430
[3]  
DOMENE C, 2000, IN PRESS CHEM PHYS L
[4]   Vibrational modes and structure of rare earth halide alkali halide binary melts - YBr3-ABr (A=Li, K, Cs) and YF3-KF [J].
Dracopoulos, V ;
Gilbert, B ;
Borrensen, B ;
Photiadis, GM ;
Papatheodorou, GN .
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1997, 93 (17) :3081-3088
[5]   LIQUID SEMICONDUCTORS [J].
ENDERBY, JE ;
BARNES, AC .
REPORTS ON PROGRESS IN PHYSICS, 1990, 53 (02) :85-179
[6]   Refractive indexes of molten LaBr3 measured by goniometry [J].
Fukushima, K ;
Iwadate, Y .
JOURNAL OF ALLOYS AND COMPOUNDS, 1996, 238 (1-2) :L1-L3
[7]   Structure of molten MCl3 systems from a polarizable ion simulation model [J].
Hutchinson, F ;
Rowley, AJ ;
Walters, MK ;
Wilson, M ;
Madden, PA ;
Wasse, JC ;
Salmon, PS .
JOURNAL OF CHEMICAL PHYSICS, 1999, 111 (05) :2028-2037
[8]   The "ionic" to "molecular" transitions in AlCl3 and FeCl3 as predicted by an ionic interaction model [J].
Hutchinson, F ;
Walters, MK ;
Rowley, AJ ;
Madden, PA .
JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (12) :5821-5830
[9]  
HUTCHINSON F, 2000, THESIS U OXFORD
[10]  
HUTCHINSON F, 2000, UNPUB