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Title: 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 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→Pnma structural transition is then 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:
 [1] ;  [2] ;  [2] ;  [2] ;  [1] ;  [1] ;  [2] ;  [2] ;  [3] ;  [4]
  1. Russian Federal Nuclear Center VNIITF, Snezhinsk (Russia)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Argonne National Lab. (ANL), Argonne, IL (United States)
  4. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Report Number(s):
LLNL-JRNL-669893
Journal ID: ISSN 1098-0121; KC0402010; ERKCSNX
Grant/Contract Number:
AC05-00OR22725; AC02-05CH11231; B601122; AC52-07NA27344; AC02-06CH11357
Type:
Accepted Manuscript
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)
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); USDOE National Nuclear Security Administration (NNSA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
OSTI Identifier:
1286937
Alternate Identifier(s):
OSTI ID: 1208199; OSTI ID: 1212358; OSTI ID: 1234586

Mirmelstein, A., Podlesnyak, Andrey A., dos Santos, Antonio M., Ehlers, Georg, Kerbel, O., Matvienko, V., Sefat, A. S., Saporov, 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., Web. doi:10.1103/PhysRevB.92.054102.
Mirmelstein, A., Podlesnyak, Andrey A., dos Santos, Antonio M., Ehlers, Georg, Kerbel, O., Matvienko, V., Sefat, A. S., Saporov, 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, Andrey A., dos Santos, Antonio M., Ehlers, Georg, Kerbel, O., Matvienko, V., Sefat, A. S., Saporov, B., Halder, G. J., and Tobin, J. G.. 2015. "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. https://www.osti.gov/servlets/purl/1286937.
@article{osti_1286937,
title = {Pressure-Induced Structural Phase Transition in CeNi: X-ray and Neutron Scattering Studies and First-Principles Calculations},
author = {Mirmelstein, A. and Podlesnyak, Andrey A. and dos Santos, Antonio M. and Ehlers, Georg and Kerbel, O. and Matvienko, V. and Sefat, A. S. and Saporov, 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 and T<300 K. The observed Cmcm→Pnma structural transition is then 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},
number = 5,
volume = 92,
place = {United States},
year = {2015},
month = {8}
}