MONTE-CARLO SIMULATION OF MOLTEN CsCl USING A 'DEFORMATION DIPOLE' POLARISABLE ION POTENTIAL

被引：3

作者：

Gartrell-Mills, P. R. ^{[1
]}

McGreevy, R. L. ^{[1
]}

机构：

[1] Univ Oxford, Clarendon Lab, Oxford OX1 3PU, England

来源：

MOLECULAR SIMULATION | 1989年 / 2卷 / 03期

关键词：

Monte Carlo; polarisable ion; deformation dipole; shell model; molten salt;

D O I：

10.1080/08927028908031369

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We have simulated the structure of molten CsCl at 943 K using a form of interionic potential, based on the deformation dipole model of Hardy and Karo, where ions have both point charges and dipoles. The magnitude of the dipole on an ion is determined by two factors, one being the local electric field and the other the repulsive potential due to overlap with neighbouring ions. Parameters are determined directly from the crystal lattice constant, compressibility and dielectric constants. Good agreement with experimental results is obtained. The potential is compared to the shell model of ionic polarisability which does not produce good agreement with experiment.

引用

页码：209 / 216

页数：8

共 21 条

[1] MONTE-CARLO SIMULATION OF THE COMPLETE SET OF MOLTEN ALKALI-HALIDES [J].

BARANYAI, A ;

RUFF, I ;

MCGREEVY, RL .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1986, 19 (04) :453-465

[2] COMBINATION RULES AND CORRELATIONS IN REPULSIVE POTENTIAL PARAMETERS FOR ALKALI-HALIDE DIATOMICS [J].

BRUMER, P .

PHYSICAL REVIEW A, 1974, 10 (01) :1-8

[3]

Dick B.G., 1958, PHYS REV, V11290

[4] STRUCTURE OF MOLTEN ALKALI CHLORIDES .1. A MOLECULAR-DYNAMICS STUDY [J].

DIXON, M ;

GILLAN, MJ .

PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 1981, 43 (06) :1099-1112

[5] STRUCTURE OF MOLTEN SODIUM-CHLORIDE [J].

EDWARDS, FG ;

ENDERBY, JE ;

HOWE, RA ;

PAGE, DI .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1975, 8 (21) :3483-3490

[6] MONTE-CARLO SIMULATIONS OF THE STRUCTURE OF MOLTEN CSCL USING SCREENED COULOMB POTENTIALS [J].

GARTRELLMILLS, PR ;

MCGREEVY, RL .

PHYSICS AND CHEMISTRY OF LIQUIDS, 1987, 17 (03) :201-207

[7]

HARDY JR, 1979, LATTICE DYNAMICS STA

[8] TOTAL ENERGIES IN THE TIGHT-BINDING THEORY [J].

HARRISON, WA .

PHYSICAL REVIEW B, 1981, 23 (10) :5230-5245

[9]

Howe M.A., 1988, PHIL MAG

[10] Interatomic distances in crystals of the alkali halides [J].

Huggins, ML ;

Mayer, JE .

JOURNAL OF CHEMICAL PHYSICS, 1933, 1 (09) :643-646

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