期刊
JOURNAL OF SOLID STATE CHEMISTRY
卷 253, 期 -, 页码 139-146出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jssc.2017.05.037
关键词
Titanium monoxide; Structural vacancies; Ordering; Phase transitions; High temperature phase
资金
- Russian Foundation for Basic Research [17-02-00037]
A new structural model of the high-temperature ordered titanium monoxide phase beta-TiO is proposed. This phase has monoclinic symmetry and belongs to the space group P1m1. Its unit cell is a three-fold unit cell of the basis crystal structure B1 of titanium monoxide. The proposed structural model is a superposition of M5X5 ((mon)) and M5X5 ((cub)) superstructures, the former of which corresponds to the structure of the low-temperature ordered phase alpha-TiO and the latter is an additional structure increasing the contribution from the configuration entropy to the free energy with a rise in temperature. In comparison with the familiar simple structural models (M5X5 ((mon)) and M5X5 ((cub)) superstructures), the new model describes more accurately the behavior of structural vacancies at elevated temperatures and explains the reason of the misfit between the experimental and theoretical X-ray diffraction patterns of the high-temperature ordered phase.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据