Pressure-induced structural phase transition in CeNi: X-ray and neutron scattering studies and first-principles calculations

The pressure-induced structural phase transition in the intermediate-valence compound CeNi has been investigated by x-ray and neutron powder diffraction techniques. It is shown that the structure of the pressure-induced CeNi phase (phases) can be described in terms of the Pnma space group. Equations...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2015-08, Vol.92 (5), Article 054102
Main Authors: Mirmelstein, A., Podlesnyak, A., dos Santos, Antonio M., Ehlers, G., Kerbel, O., Matvienko, V., Sefat, A. S., Saparov, B., Halder, G. J., Tobin, J. G.
Format: Article
Language:English
Subjects:
Approximation
Condensed matter
Density functional theory
Mathematical analysis
Neutron scattering
Phase diagrams
Phase transformations
X-rays
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Summary:The pressure-induced structural phase transition in the intermediate-valence compound CeNi has been investigated by x-ray and neutron powder diffraction techniques. It is shown that the structure of the pressure-induced CeNi phase (phases) can be described in terms of the Pnma space group. Equations of state for CeNi on both sides of the phase transition are derived and an approximate P-T phase diagram is suggested for P < 8 GPa and T < 300 K. The observed Cmcm arrow right Pnma structural transition is analyzed using density functional theory calculations, which successfully reproduce the ground state volume, the phase transition pressure, and the volume collapse associated with the phase transition.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.92.054102