Journal Article

PUBDB-2019-01894

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Thermal disorder and correlation effects in anti-perovskite-type copper nitride

Timoshenko, J. (Corresponding author)Extern* ; Anspoks, A.Extern* ; Kalinko, A. ; Kuzmin, A.Extern*

2017
Elsevier Science Amsterdam [u.a.]

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Please use a persistent id in citations: doi:10.1016/j.actamat.2017.02.074  doi:10.3204/PUBDB-2019-01894

Abstract: 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 (Cu$_3$N) 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 NCu$_6$ 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 NCu$_6$ octahedra.

Note: © Acta Materialia Inc

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Contributing Institute(s):

1. DOOR-User (DOOR)

Research Program(s):

1. 899 - ohne Topic (POF3-899) (POF3-899)

Experiment(s):

1. DORIS Beamline C (DORIS III)

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Database coverage:
; ; Clarivate Analytics Master Journal List ; Current Contents - Engineering, Computing and Technology ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF >= 5 ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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