Simulation of powder diffraction diagrams from disordered and imperfect graphitic layers
Simulation of powder diffraction diagrams from disordered and imperfect graphitic layers
复制标题
无序和不完美石墨层的粉末衍射图模拟
DOI：
10.1107/s0021889895001932
复制
发表时间：
1995
影响因子：
6.1
通讯作者：
T. Lundström
中科院分区：
文献类型：
--
作者：
Y. Andreev;T. Lundström
通过使用德拜一般方程，对具有有限横向范围（包含各种类型的畸变）的独立和堆积蜂窝石墨层的粉末 X 射线衍射图案进行了模拟。扭曲列表包括相邻层围绕层法线的旋转、原子沿层法线的位移、面内应变和层的碗状弯曲。这种方法允许人们通过考虑构成所考虑的结构单元的每对原子的衍射贡献来估计石墨结构的规则和随机劣化对轮廓形状的影响。
Powder X-ray diffraction patterns from independent and piled honeycomb graphitic layers with finite lateral extent containing various types of distortions have been simulated through the use of the general equation of Debye. The list of the distortions included rotation of adjacent layers around the layer normal, displacement of atoms along the layer normal, in-plane strains and bowl-like bending of layers. Such an approach allows one to estimate the impact of both regular and random deteriorations of the graphite structure on the profile shape by taking into account the diffractional contribution from each pair of atoms comprising the structural unit under consideration.