Thermodynamic Parameters of Anti‐Frenkel Formation in Alkaline Earth Fluorides

The entropy of formation of anti-Frenkels in CaF2, SrF2, and BaF2, at constant volume is computed using the Green's function technique. The results on the constant pressure quantities of enthalpy, formation volume, and Gibbs free energy are presented. Mittels Greenfunktionstechnik wird fur CaF2, SrF2 und BaF2 die Bildungsentropie von Anti-Frenkefekten bei konstantem Volumen berechnet. Ergebnisse fur Enthalpie, Bildungsvolumen und Gibbs'sche Freie Energie bei konstantem Druck werden angegeben.

[1]  T. M. Haridasan,et al.  Characteristic thermodynamic parameters of F- Frenkel defect formation in β-PbF2 , 1988 .

[2]  G. White,et al.  Thermal expansion of fluorites at high temperatures , 1986 .

[3]  Y. Murti,et al.  Vibrational entropy of formation of Frenkel defects in alkaline earth fluorides , 1986 .

[4]  Harding.  Calculation of the free energy of defects in calcium fluoride. , 1985, Physical review. B, Condensed matter.

[5]  M. Gillan,et al.  Entropy of a point defect in an ionic crystal , 1983 .

[6]  A. Chadwick.  High-temperature transport in fluorites , 1983 .

[7]  P. Jacobs,et al.  A calculation of the vibrational entropy of anion Frenkel defects in fluorite crystals , 1982 .

[8]  P. Jacobs,et al.  The entropy of formation of anion Frenkel defects in fluorites: a quasiharmonic calculation for calcium fluoride , 1982 .

[9]  M. J. Gillan,et al.  The volume of formation of defects in ionic crystals , 1981 .

[10]  D. Lazarus,et al.  Ionic conductivity, activation volumes, and frequency-dependent conductivity in crystals with the fluorite structure , 1980 .

[11]  P. Jacobs,et al.  Impurity modes due to interstitials in Ca F 2 , 1979 .

[12]  P. Jacobs,et al.  Theoretical calculation of entropy changes associated with the formation of point defects in ionic crystals. II. Schottky defects in potassium chloride , 1977 .

[13]  C. Catlow,et al.  Ion transport and interatomic potentials in the alkaline-earth-fluoride crystals , 1977 .

[14]  P. Jacobs,et al.  Theoretical calculation of entropy changes associated with the formation of point defects in ionic crystals. I. Substitutional defects in alkali halides , 1976 .

[15]  C. Catlow,et al.  Shell model calculations of the energies of formation of point defects in alkaline earth fluorides , 1973 .

[16]  R. W. Ure,et al.  Ionic Conductivity of Calcium Fluoride Crystals , 1957 .

[17]  C. R. A. Catlow,et al.  Computer simulation of solids , 1982 .

[18]  C. Catlow,et al.  Theory of simulation methods for lattice and defect energy calculations in crystals , 1982 .