A method for the calculation of defect equilibrium

摘要

The system of equations for the description of the high temperature equilibrium contains linear balance equations for impurities and charges and also nonlinear equations for connecting the defect concentrations via equilibrium constants. To calculate the high temperature defect equilibrium, a method for the solution of this system of equations by the iteration method is presented. For the calculation of frozen-in defect equilibrium, all defects are divided into three groups. the concentrations of all defects are expressed via the total concentration of the same type of defects. The equation is solved, to calculate the electroneutrality and the validity of the material balance condition is checked. An example of the calculation is given for ZnS : Cu : Bi : Cl. direct c 1999 Elsevier Science B.V. All rights reserved.