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Title: Experimental evidence for pressure-induced first order transition in cerium nitride from B1 to B10 structure type

Authors:
ORCiD logo; ORCiD logo; ; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Org.:
FOREIGN
OSTI Identifier:
1339730
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 121; Journal Issue: 2
Country of Publication:
United States
Language:
ENGLISH

Citation Formats

Nielsen, Morten B., Ceresoli, Davide, Jørgensen, Jens-Erik, Prescher, Clemens, Prakapenka, Vitali B., and Bremholm, Martin. Experimental evidence for pressure-induced first order transition in cerium nitride from B1 to B10 structure type. United States: N. p., 2017. Web. doi:10.1063/1.4973575.
Nielsen, Morten B., Ceresoli, Davide, Jørgensen, Jens-Erik, Prescher, Clemens, Prakapenka, Vitali B., & Bremholm, Martin. Experimental evidence for pressure-induced first order transition in cerium nitride from B1 to B10 structure type. United States. doi:10.1063/1.4973575.
Nielsen, Morten B., Ceresoli, Davide, Jørgensen, Jens-Erik, Prescher, Clemens, Prakapenka, Vitali B., and Bremholm, Martin. Sat . "Experimental evidence for pressure-induced first order transition in cerium nitride from B1 to B10 structure type". United States. doi:10.1063/1.4973575.
@article{osti_1339730,
title = {Experimental evidence for pressure-induced first order transition in cerium nitride from B1 to B10 structure type},
author = {Nielsen, Morten B. and Ceresoli, Davide and Jørgensen, Jens-Erik and Prescher, Clemens and Prakapenka, Vitali B. and Bremholm, Martin},
abstractNote = {},
doi = {10.1063/1.4973575},
journal = {Journal of Applied Physics},
number = 2,
volume = 121,
place = {United States},
year = {Sat Jan 14 00:00:00 EST 2017},
month = {Sat Jan 14 00:00:00 EST 2017}
}
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  • In this work, we considered the pressure induced B1-B2 phase transition of AB compounds. The DFT calculations were carried out for 11 alkaline halides, 11 alkaline earth chalcogenides and the lanthanide pnictide CeP. For both the B1 and the B2 structures of each compound, the energy was calculated as a function of the cell volume. The transition pressure, the bulk moduli and their pressure derivatives were obtained from the corresponding equations of state. The transition path of the Buerger mechanism was described using roots of the transition matrix. We correlated the computed enthalpies of activation to some structure defining propertiesmore » of the compounds. A fair correlation to Pearsons hardness of the ions was observed. -- Graphical abstract: Pressure induced transition from the B1 structure (left) via the transition state (middle) to the B2 structure (right). Display Omitted highlights: > Pressure induced phase transitions in AB compounds were considered. > Alkaline halides and alkaline earth chalcogenides were treated. > DFT calculations with periodic boundary conditions were applied. > The transition path was described by roots of the transition matrix. > The enthalpy of activation was calculated for numerous compounds.« less
  • In the present paper, we have investigated the high-pressure structural phase transition and elastic properties of cerium mono-nitride. We studied theoretically the structural properties of this compound (CeN) by using the improved interaction potential model (IIPM) approach. This compound exhibits first order crystallographic phase transition from NaCl (B{sub 1}) to tetragonal (BCT) phase at 37 GPa. The phase transition pressures and associated volume collapse obtained from present potential model (IIPM) show a good agreement with available theoretical data.