A method for the calculation of defect equilibrium

机译：缺陷平衡的计算方法

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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.

机译：用于描述高温平衡的方程组包含用于杂质和电荷的线性平衡方程，以及用于通过平衡常数连接缺陷浓度的非线性方程。为了计算高温缺陷平衡，提出了一种用迭代法求解该方程组的方法。为了计算冻结缺陷平衡，将所有缺陷分为三组。所有缺陷的浓度通过相同类型缺陷的总浓度表示。求解方程，计算电中性，并检查材料平衡条件的有效性。给出了ZnS：Cu：Bi：Cl的计算示例。直接c 1999 Elsevier Science B.V.保留所有权利。

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《Growth, characterisation and applications of bulk II-VIs》|1998年|p.493-496|共4页
会议地点 Strasbourg(FR)
作者
K.Lott; L.Tuern;
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原文格式 PDF
正文语种 eng
中图分类电工技术;
关键词
High temperature defect equilibrium; Frozen-in defect equilibrium; Iteration method;

机译：高温缺陷平衡；冻结缺陷平衡；迭代方法;

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专利

1. A method for the calculation of defect equilibrium [J] . K. Lott, L. Turn Journal of Crystal Growth . 1999,第3期

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3. Equivalence of the equilibrium and the nonequilibrium molecular dynamics methods for thermal conductivity calculations: From bulk to nanowire silicon [J] . Dong Haikuan, Fan Zheyong, Shi Libin, Physical review, B . 2018,第9期

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4. A method for the calculation of defect equilibrium [C] . K.Lott, L.Tuern, European Materials Research Society Symposium C on growth, characterisation and applications of bulk II-VIs of the E-MRS 1998 spring conference . 1999

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5. Application of continuation and modeling methods to phase equilibrium, steady state, and dynamic process calculations. [D] . Lin, Wen-Jing. 1988

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7. Equivalence of the equilibrium and the nonequilibrium molecular dynamics methods for thermal conductivity calculations: From bulk to nanowire silicon [O] . Haikuan Dong, Zheyong Fan, Libin Shi, 2018

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8. Calculation of the Physical Properties of Defects in Crystals by Approximate Self-Consistent-Field Methods [R] . Moore, E. B. 1966

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A method for the calculation of defect equilibrium

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