CALCULATION OF THE FRENKEL DEFECT FORMATION ENERGY IN SILVER-CHLORIDE

被引:68
作者
CATLOW, CRA
CORISH, J
JACOBS, PWM
机构
[1] NATL UNIV IRELAND UNIV COLL DUBLIN, DEPT CHEM, DUBLIN, IRELAND
[2] UNIV LONDON UNIV COLL, DEPT CHEM, LONDON WC1H 0AJ, ENGLAND
[3] UNIV WESTERN ONTARIO, DEPT CHEM, LONDON N6A 5B7, ONTARIO, CANADA
来源
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS | 1979年 / 12卷 / 17期
关键词
D O I
10.1088/0022-3719/12/17/016
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
A theoretical study has been made of the defect structure of silver chloride. An interionic potential based on the quasiharmonic model is developed and temperature-dependent Frenkel defect formation energies are calculated using the HADES program. These defect formation energies, when used in conjunction with experimentally determined defect migration and interaction energies, are shown to reproduce the relevant conductivity data from room temperature to the melting point. The activation energy for the migration of Na+ ion impurity in silver chloride has also been calculated and used, together with the theoretical defect concentrations, to calculate diffusion coefficients for the sodium ion. These theoretical diffusion rates are in excellent agreement with the experimental data over the complete temperature range in which the measurements have been made.
引用
收藏
页码:3433 / 3445
页数:13
相关论文
共 53 条
  • [1] IONIC CONDUCTIVITY OF SILVER CHLORIDE CONTAINING CADMIUM CHLORIDE
    ABBINK, HC
    MARTIN, DS
    [J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1966, 27 (01) : 205 - &
  • [2] ABOAGYE JK, 1975, PHYS REV B, V11, P1654, DOI 10.1103/PhysRevB.11.1654
  • [3] DEFECT INTERACTIONS IN INTRINSIC SILVER-CHLORIDE
    ALLNATT, AR
    CORISH, J
    JACOBS, PWM
    [J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1975, 36 (11) : 1233 - 1235
  • [4] TEMPERATURE-DEPENDENCE OF FRENKEL-DEFECT FORMATION ENERGY DEDUCED FROM DIFFUSION OF SODIUM IN SILVER-CHLORIDE
    BATRA, AP
    SLIFKIN, LM
    [J]. PHYSICAL REVIEW B, 1975, 12 (08): : 3473 - 3475
  • [5] ENERGY AND ENTROPY PARAMETERS FOR VACANCY FORMATION AND MOBILITY IN IONIC CRYSTALS FROM CONDUCTANCE MEASUREMENTS
    BEAUMONT, JH
    JACOBS, PWM
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1966, 45 (05) : 1496 - &
  • [6] MONTE-CARLO CALCULATIONS ON RARE-GAS CRYSTALS
    CARD, DN
    JACOBS, PWM
    [J]. MOLECULAR PHYSICS, 1977, 34 (01) : 1 - 19
  • [7] CONTRIBUTION OF VACANCY DEFECTS TO MASS-TRANSPORT IN ALKALI-HALIDES - ASSESSMENT USING THEORETICAL CALCULATIONS OF DEFECT ENERGIES
    CATLOW, CRA
    CORISH, J
    DILLER, KM
    JACOBS, PWM
    NORGETT, MJ
    [J]. JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1979, 12 (03): : 451 - 464
  • [8] POINT-DEFECT AND ELECTRONIC PROPERTIES OF URANIUM-DIOXIDE
    CATLOW, CRA
    [J]. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 1977, 353 (1675): : 533 - 561
  • [9] INTERIONIC POTENTIALS FOR ALKALI-HALIDES
    CATLOW, CRA
    DILLER, KM
    NORGETT, MJ
    [J]. JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1977, 10 (09): : 1395 - 1412
  • [10] CATLOW CRA, 1978, AERE HARWELL REP