Computer simulation of point defects and oxygen migration in Tl2Ba2CaCu2O8

Moseev NV.

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Computer simulation of point defects and oxygen migration in Tl2Ba2CaCu2O8

机译：Tl2Ba2CaCu2O8中点缺陷和氧迁移的计算机模拟

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Point-defect formation energies were calculated using a molecular static method in a Mott-Littleton approximation for defects in ionic crystals. Energy barriers for oxygen migration in metal-oxygen planes were determined. The results obtained are compared with the experimental ones and those previously calculated for Bi2Sr2CaCu2O8. [References: 12]

机译：使用分子静态方法，以Mott-Littleton近似法计算离子晶体中的缺陷，形成点缺陷形成能。确定了氧在金属-氧平面中迁移的能垒。将获得的结果与实验结果以及先前针对Bi2Sr2CaCu2O8计算的结果进行比较。 [参考：12]

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《Modelling and simulation in materials science and engineering》 |1998年第4期|共5页
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Moseev NV.;
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正文语种 eng
中图分类工程材料学;
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Infrared-active modes; Diffraction; Diffusion;

机译：红外激活模式衍射扩散;

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机译：Tl2Ba2CaCu2O8中点缺陷和氧迁移的计算机模拟
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Computer simulation of point defects and oxygen migration in Tl2Ba2CaCu2O8

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