BARC/PUB/2012/0652

 
 

Inelastic neutron scattering an ab-initio calculation of negative thermal expansion in Ag2O

 
     
 
Author(s)

Gupta, M. K.; Mittal, R.; Rols, S.; Chaplot, S. L.
(SSPD)

Source

Physica-B, 2012. Vol. 407 (12): pp. 2146-2149

ABSTRACT

The compound Ag2O undergoes large and isotropic negative thermal expansion over 0–500K. We report temperature dependent in elastic neutron scattering measurements and ab-initio calculations of the phonon spectrum. The temperature dependence of the experimental phonon spectrum shows strong an harmonic nature of phonon modes of energy around 2.4meV. The ab-initio calculations reveal that the maximum negative Gr¨uneisen parameter, which is a measure of the relevant anharmonicity,  occurs for the transverse phonon modes that involve bending motions of the Ag4O tetrahedra. The thermal expansion is evaluated from the ab-initio calculation of the pressure dependence of the phonon modes, and found in good agreement with available experimental data.

 
 
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