TY  - JOUR
AU  - Timoshenko, Janis
AU  - Anspoks, Andris
AU  - Kalinko, Alexandr
AU  - Kuzmin, Alexei
TI  - Thermal disorder and correlation effects in anti-perovskite-type copper nitride
JO  - Acta materialia
VL  - 129
SN  - 1359-6454
CY  - Amsterdam [u.a.]
PB  - Elsevier Science
M1  - PUBDB-2019-01894
SP  - 61 - 71
PY  - 2017
N1  - © Acta Materialia Inc
AB  - 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<sub>3</sub>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<sub>6</sub> 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<sub>6</sub> octahedra.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000400033900007
DO  - DOI:10.1016/j.actamat.2017.02.074
UR  - https://bib-pubdb1.desy.de/record/421185
ER  -