Physics – Condensed Matter – Materials Science
Scientific paper
2008-02-29
Journal of Physics: Condensed Matter 20, 255225 (2008)
Physics
Condensed Matter
Materials Science
24 pages; submitted to JP:CM
Scientific paper
10.1088/0953-8984/20/25/255225
Local structure in the colossal thermal expansion material Ag$_3$[Co(CN)$_6$] is studied here using a combination of neutron total scattering and reverse Monte Carlo (RMC) analysis. We show that the large thermal variations in cell dimensions occur with minimal distortion of the [Co(CN)$_6$] coordination polyhedra, but involve significant flexing of the Co--CN--Ag--NC--Co linkages. We find real-space evidence in our RMC configurations for the importance of low-energy rigid unit modes (RUMs), particularly at temperatures below 150 K. Using a reciprocal-space analysis we present the phonon density of states at 300 K and show that the lowest-frequency region is dominated by RUMs and related modes. We also show that thermal variation in the energies of Ag$...$Ag interactions is evident in both the Ag partial pair distribution function and in the Ag partial phonon density of states. These findings are discussed in relation to the thermodynamic properties of the material.
Conterio Michael J.
Dove Martin T.
Evans John S. O.
Goodwin Andrew L.
Keen David A.
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