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

Abstract

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 andT < 300 K. The observed Cmcm -> 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.

Authors:
; ; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1391956
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Journal Article
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Volume: 92; Journal Issue: 5; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Mirmelstein, A., Podlesnyak, A., dos Santos, Antonio M., Ehlers, G., Kerbel, O., Matvienko, V., Sefat, A. S., Saparov, B., Halder, G. J., and Tobin, J. G. Pressure-induced structural phase transition in CeNi: X-ray and neutron scattering studies and first-principles calculations. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.92.054102.
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. Pressure-induced structural phase transition in CeNi: X-ray and neutron scattering studies and first-principles calculations. United States. doi:10.1103/PhysRevB.92.054102.
Mirmelstein, A., Podlesnyak, A., dos Santos, Antonio M., Ehlers, G., Kerbel, O., Matvienko, V., Sefat, A. S., Saparov, B., Halder, G. J., and Tobin, J. G. Sat . "Pressure-induced structural phase transition in CeNi: X-ray and neutron scattering studies and first-principles calculations". United States. doi:10.1103/PhysRevB.92.054102.
@article{osti_1391956,
title = {Pressure-induced structural phase transition in CeNi: X-ray and neutron scattering studies and first-principles calculations},
author = {Mirmelstein, A. and Podlesnyak, A. and dos Santos, Antonio M. and Ehlers, G. and Kerbel, O. and Matvienko, V. and Sefat, A. S. and Saparov, B. and Halder, G. J. and Tobin, J. G.},
abstractNote = {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 andT < 300 K. The observed Cmcm -> 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.},
doi = {10.1103/PhysRevB.92.054102},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
issn = {1098-0121},
number = 5,
volume = 92,
place = {United States},
year = {2015},
month = {8}
}

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