FAULTS: a program for refinement of structures with extended defects

被引：98

作者：

Casas-Cabanas, Montse ^{[1
]}

Reynaud, Marine ^{[1
]}

Rikarte, Jokin ^{[1
]}

Horbach, Pavel ^{[2
,3
]}

Rodriguez-Carvajal, Juan ^{[2
]}

机构：

[1] CIC Energigune, Parque Tecnol Alava,Albert Einstein 48, Minano 01510, Spain

[2] Inst Laue Languevin, 71 Ave Martyrs, F-38000 Grenoble, France

[3] Natl Acad Sci, Inst Met Phys, 36 Vernadsky Blvd, UA-03680 Kiev, Ukraine

来源：

JOURNAL OF APPLIED CRYSTALLOGRAPHY | 2016年 / 49卷

关键词：

X-ray powder diffraction; neutron powder diffraction; diffuse scattering; refinement; stacking faults; planar defects; layered materials; FAULTS; DIFFaX; battery materials; manganese oxide; X-RAY-DIFFRACTION; MICROSTRUCTURAL CHARACTERIZATION; NEUTRON; VISUALIZATION; RAMSDELLITE; GAMMA-MNO2; BEHAVIOR; CRYSTAL; LI2MNO3; DIFFAX;

D O I：

10.1107/S1600576716014473

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The FAULTS program is a powerful tool for the refinement of diffraction patterns of materials with planar defects. A new release of the FAULTS program is herein presented, together with a number of new capabilities, aimed at improving the refinement process and evolving towards a more user-friendly approach. These include the possibility to refine multiple sets of single-crystal profiles of diffuse streaks, the visualization of the model structures, the possibility to add the diffracted intensities from secondary phases as background and the new DIFFaX2FAULTS converter, among others. Three examples related to battery materials are shown to illustrate the capabilities of the program.

引用

页码：2259 / 2269

页数：11

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