The calculation of free energies of point defects in ionic crystals

Physica B+C ◽  
1985 ◽  
Vol 131 (1-3) ◽  
pp. 13-26 ◽  
Author(s):  
J.H. Harding
Keyword(s):  
Point Defects ◽  
Ionic Crystals ◽  
Free Energies

Atomistic Simulations of Point Defect Properties in Silicon

1992 ◽  
Vol 278 ◽  
Author(s):  
Dimitrios Maroudas ◽  
Robert A. Brown
Keyword(s):  
Distribution Function ◽  
Point Defects ◽  
Thermal Equilibrium ◽  
Harmonic Approximation ◽  
Reference State ◽  
Atomistic Simulations ◽  
Free Energies ◽  
Systematic Analysis ◽  
Equilibrium Concentrations ◽  
Cumulant Analysis

AbstractA systematic analysis based on atomistic simulations is presented for the calculation of energies and equilibrium concentrations of intrinsic point defects in silicon. Calculation of Gibbs free energies is based on the quasi-harmonic approximation for the reference state and the cumulant analysis of the enthalpy distribution function from Monte Carlo simulations in the reference state. Results are presented for the temperature dependence of enthalpies, volumes, and free energies of formation and thermal equilibrium concentrations of vacancies and self-interstitials.

Investigations of Microwave Absorption in Insulating Dielectric Ionic Crystals Including the Role of Point Defects and Dislocations

1996 ◽  
Vol 430 ◽  
Author(s):  
Benjamin D.B. Klein ◽  
Binshen Meng ◽  
Samuel A. Freeman ◽  
John H. Booske ◽  
Reid F. Cooper
Keyword(s):  
Theoretical Model ◽  
Single Crystal ◽  
Microwave Absorption ◽  
Point Defects ◽  
Ionic Conduction ◽  
Cavity Resonator ◽  
Preparation Technique ◽  
Ionic Crystals ◽  
Free Case

AbstractA theoretical model of microwave absorption in linear dielectric (non-ferroelectric) ionic crystals that takes into account the presence of point defects was synthesized and verified using NaCl single crystals. In the next stage of this research, we will introduce a controlled density of dislocations into the single crystal NaCl samples and study the effect on the microwave absorption mechanisms (ionic conduction, dielectric relaxation and multi-phonon processes) both theoretically and experimentally. Qualitative outlines of this modified theory are presented. The loss factor ε’ has been measured in the dislocation-free case by a cavity resonator insertion technique and the experimental results are in good agreement with the theoretical model. We describe the sample preparation technique that will be used to produce a controlled dislocation density in single crystal samples that will also be studied in our cavity resonator insertion system.

scholarly journals Maxwell-Boltzmann periodic structures by point defects in ionic crystals

1980 ◽  
Vol 41 (C6) ◽  
pp. C6-496-C6-499
Author(s):  
M. Georgiev ◽  
N. Martinov ◽  
D. Ouroushev
Keyword(s):  
Point Defects ◽  
Periodic Structures ◽  
Ionic Crystals

The volume of formation of point defects in ionic crystals

1988 ◽  
Vol 57 (1) ◽  
pp. 31-33 ◽  
Author(s):  
Sankar P. Sanyal ◽  
Neeta Agnihotri ◽  
R. K. Singh
Keyword(s):  
Point Defects ◽  
Ionic Crystals
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