Kaganer Vladimir M, Sabelfeld Karl K
Paul-Drude-Institut für Festkörperelektronik, Hausvogteiplatz 5-7, 10117 Berlin, Germany.
Acta Crystallogr A. 2010 Nov;66(Pt 6):703-16. doi: 10.1107/S0108767310033544. Epub 2010 Oct 5.
X-ray diffraction peak profiles are calculated by the Monte Carlo method for arbitrarily correlated dislocations without making any approximations or simplifications. The arrangement of dislocations in pairs with opposite Burgers vectors provides screening of the long-range strains. Moreover, any screening can be modeled by appropriate distribution of the dislocation pairs. Analytical description of the peak profiles is compared with the Monte Carlo results. Symmetric peaks due to screw dislocations and asymmetric peaks due to edge dislocations are simulated and analyzed.
通过蒙特卡罗方法计算任意相关位错的X射线衍射峰轮廓,无需进行任何近似或简化。具有相反柏氏矢量的位错对排列可屏蔽长程应变。此外,任何屏蔽都可以通过位错对的适当分布来建模。将峰轮廓的解析描述与蒙特卡罗结果进行比较。模拟并分析了由螺型位错引起的对称峰和由刃型位错引起的不对称峰。