期刊
ACTA MATERIALIA
卷 129, 期 -, 页码 61-71出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2017.02.074
关键词
Cu3N; EXAFS; Reverse Monte Carlo simulations; Lattice dynamics
资金
- Latvian National Research Program IMIS2
- European Community's Seventh Framework Programme [226716, I-20100098 EC]
- National Science Foundation under the DMREF program [CHE-1534184]
- Division Of Chemistry
- Direct For Mathematical & Physical Scien [1726321] Funding Source: National Science Foundation
Reverse Monte Carlo simulations coupled with evolutionary algorithm were employed for the analysis of the temperature dependent (10-300 K) Cu K-edge extended X-ray absorption fine structure (EXAFS) spectra of polycrystalline copper nitride (Cu3N) with the goal to extract information on the thermal disorder and interatomic correlations in anti-perovskite-type crystal lattice. The obtained results are discussed in comparison with metallic copper and perovskite-type rhenium trioxide. The analysis of EXAFS spectra suggests that the anisotropy of copper atom vibrations is significantly enhanced upon increasing temperature, leading to pronounced tilting motion of NCu6 octahedra. Strong correlation in the motion of atoms was found along -N-Cu-N- atomic chains but it reduces rapidly with an increase of interatomic distance. Finally, anticorrelated motion of neighboring Cu atoms occurs along Cu Cu bonds and is consistent with breathing-type motion of NCu6 octahedra. (C) 2017 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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