Nonharmonic contributions to the high-temperature phonon thermodynamics of Cr
Abstract
Here, phonon densities of states (DOSs) of body-centered cubic chromium were measured by time-of-flight inelastic neutron scattering at temperatures up to 1493 K. Density functional theory calculations with both quasiharmonic (QH) and anharmonic (AH) methods were performed at temperatures above the Néel temperature. Features in the phonon DOSs decrease in energy (soften) substantially with temperature. A Born–von Kármán analysis using fits to the experimental DOSs reveals a softening of almost 17% of the high-transverse phonon branch between 330 and 1493 K. The low-transverse branch changes by approximately half this amount. The AH calculations capture the observed behavior of the two transverse phonon branches, but the QH calculations give some inverted trends. Vibrational entropies from phonons and electrons are obtained, and their sum is in excellent agreement with the entropy of chromium obtained by calorimetry, indicating that above 330 K, no explicit temperature-dependent magnetic contributions are necessary.
- Authors:
-
- California Institute of Technology (CalTech), Pasadena, CA (United States)
- Swarthmore College, Swarthmore, PA (United States)
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
- California Institute of Technology (CalTech), Pasadena, CA (United States). Jet Propulsion Lab. (JPL)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1960678
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B
- Additional Journal Information:
- Journal Volume: 107; Journal Issue: 5; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Bernal-Choban, C. M., Smith, H. L., Saunders, C. N., Kim, D. S., Mauger, L., Abernathy, D. L., and Fultz, B. Nonharmonic contributions to the high-temperature phonon thermodynamics of Cr. United States: N. p., 2023.
Web. doi:10.1103/physrevb.107.054312.
Bernal-Choban, C. M., Smith, H. L., Saunders, C. N., Kim, D. S., Mauger, L., Abernathy, D. L., & Fultz, B. Nonharmonic contributions to the high-temperature phonon thermodynamics of Cr. United States. https://doi.org/10.1103/physrevb.107.054312
Bernal-Choban, C. M., Smith, H. L., Saunders, C. N., Kim, D. S., Mauger, L., Abernathy, D. L., and Fultz, B. Mon .
"Nonharmonic contributions to the high-temperature phonon thermodynamics of Cr". United States. https://doi.org/10.1103/physrevb.107.054312. https://www.osti.gov/servlets/purl/1960678.
@article{osti_1960678,
title = {Nonharmonic contributions to the high-temperature phonon thermodynamics of Cr},
author = {Bernal-Choban, C. M. and Smith, H. L. and Saunders, C. N. and Kim, D. S. and Mauger, L. and Abernathy, D. L. and Fultz, B.},
abstractNote = {Here, phonon densities of states (DOSs) of body-centered cubic chromium were measured by time-of-flight inelastic neutron scattering at temperatures up to 1493 K. Density functional theory calculations with both quasiharmonic (QH) and anharmonic (AH) methods were performed at temperatures above the Néel temperature. Features in the phonon DOSs decrease in energy (soften) substantially with temperature. A Born–von Kármán analysis using fits to the experimental DOSs reveals a softening of almost 17% of the high-transverse phonon branch between 330 and 1493 K. The low-transverse branch changes by approximately half this amount. The AH calculations capture the observed behavior of the two transverse phonon branches, but the QH calculations give some inverted trends. Vibrational entropies from phonons and electrons are obtained, and their sum is in excellent agreement with the entropy of chromium obtained by calorimetry, indicating that above 330 K, no explicit temperature-dependent magnetic contributions are necessary.},
doi = {10.1103/physrevb.107.054312},
journal = {Physical Review. B},
number = 5,
volume = 107,
place = {United States},
year = {Mon Feb 27 00:00:00 EST 2023},
month = {Mon Feb 27 00:00:00 EST 2023}
}
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
On the evaluation of phonon widths and shifts
journal, January 1962
- Maradudin, A. A.; Fein, A. E.; Vineyard, G. H.
- physica status solidi (b), Vol. 2, Issue 11
Thermal expansion of Chromium (Cr) to melting temperature
journal, December 1997
- Dubrovinskaia, N. A.; Dubrovinsky, L. S.; Saxena, S. K.
- Calphad, Vol. 21, Issue 4
Mantid—Data analysis and visualization package for neutron scattering and SR experiments
journal, November 2014
- Arnold, O.; Bilheux, J. C.; Borreguero, J. M.
- Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 764
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 78, Issue 7
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Magnetic excitations in chromium. II
journal, March 1985
- Grier, B. H.; Shirane, G.; Werner, S. A.
- Physical Review B, Vol. 31, Issue 5
Anharmonic Origin of the Giant Thermal Expansion of NaBr
journal, August 2020
- Shen, Y.; Saunders, C. N.; Bernal, C. M.
- Physical Review Letters, Vol. 125, Issue 8
Characterization of the high-pressure and high-temperature phase diagram and equation of state of chromium
journal, April 2022
- Anzellini, Simone; Errandonea, Daniel; Burakovsky, Leonid
- Scientific Reports, Vol. 12, Issue 1
Propriétés magnétiques de l'état métallique et énergie d'interaction entre atomes magnétiques
journal, January 1936
- Néel, Louis
- Annales de physique, Vol. 11, Issue 5
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
Phonon anharmonicity in silicon from 100 to 1500 K
journal, January 2015
- Kim, D. S.; Smith, H. L.; Niedziela, J. L.
- Physical Review B, Vol. 91, Issue 1
Thermodynamic properties of chromium
journal, July 1985
- Andersson, J. -O.
- International Journal of Thermophysics, Vol. 6, Issue 4
Anharmonicity measure for materials
journal, August 2020
- Knoop, Florian; Purcell, Thomas A. R.; Scheffler, Matthias
- Physical Review Materials, Vol. 4, Issue 8
Ab initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentials
journal, January 2018
- Cao, Kun; Lambert, Henry; Radaelli, Paolo G.
- Physical Review B, Vol. 97, Issue 2
Nonharmonic phonons in -iron at high temperatures
journal, August 2014
- Mauger, L.; Lucas, M. S.; Muñoz, J. A.
- Physical Review B, Vol. 90, Issue 6
Thermodynamic modeling of chromium: strong and weak magnetic coupling
journal, September 2013
- Körmann, F.; Grabowski, B.; Söderlind, P.
- Journal of Physics: Condensed Matter, Vol. 25, Issue 42
Temperature-dependent renormalization of magnetic interactions by thermal, magnetic, and lattice disorder from first principles
journal, May 2021
- Heine, Matthew; Hellman, Olle; Broido, David
- Physical Review B, Vol. 103, Issue 18
Thermodynamic re-assessment of pure chromium using modified segmented regression model
journal, June 2020
- Obaied, A.; Bocklund, B.; Zomorodpoosh, S.
- Calphad, Vol. 69
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
First principles phonon calculations in materials science
journal, November 2015
- Togo, Atsushi; Tanaka, Isao
- Scripta Materialia, Vol. 108
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Magnetic ground state of Cr in density-functional theory
journal, May 2002
- Hafner, R.; Spišák, D.; Lorenz, R.
- Physical Review B, Vol. 65, Issue 18
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
Extended anharmonic collapse of phonon dispersions in SnS and SnSe
journal, September 2020
- Lanigan-Atkins, T.; Yang, S.; Niedziela, J. L.
- Nature Communications, Vol. 11, Issue 1
Electronic, quasiharmonic, and anharmonic entropies of transition metals
journal, September 1992
- Eriksson, Olle; Wills, J. M.; Wallace, Duane
- Physical Review B, Vol. 46, Issue 9
Thermal expansivities, thermal conductivities, and densities of vanadium, titanium, chromium and some vanadium-base alloys
journal, September 1969
- Yaggee, F. L.; Gilbert, E. R.; Styles, J. W.
- Journal of the Less Common Metals, Vol. 19, Issue 1
Design and operation of the wide angular-range chopper spectrometer ARCS at the Spallation Neutron Source
journal, January 2012
- Abernathy, D. L.; Stone, M. B.; Loguillo, M. J.
- Review of Scientific Instruments, Vol. 83, Issue 1
Multiphonon: Phonon Density of States tools for Inelastic Neutron Scattering Powder Data
journal, January 2018
- Y. Y. Lin, Jiao; Islam, Fahima; Kresh, Max
- The Journal of Open Source Software, Vol. 3, Issue 21
Vibrational thermodynamics of materials
journal, May 2010
- Fultz, Brent
- Progress in Materials Science, Vol. 55, Issue 4
The role of harmonics in the first order antiferromagnetic to paramagnetic transition in chromium
journal, August 1974
- Young, C. Y.; Sokoloff, J. B.
- Journal of Physics F: Metal Physics, Vol. 4, Issue 8
Lattice dynamics of anharmonic solids from first principles
journal, November 2011
- Hellman, O.; Abrikosov, I. A.; Simak, S. I.
- Physical Review B, Vol. 84, Issue 18
Thermal expansion and phonon anharmonicity of cuprite studied by inelastic neutron scattering and
ab initio
calculations
journal, May 2022
- Saunders, C. N.; Kim, D. S.; Hellman, O.
- Physical Review B, Vol. 105, Issue 17
Crystallography, thermodynamics and phase transitions in refractory binary alloys
journal, November 2020
- Natarajan, Anirudh Raju; Dolin, Pavel; Van der Ven, Anton
- Acta Materialia, Vol. 200
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Measurement of strong phonon softening in Cr with and without Fermi-surface nesting by inelastic x-ray scattering
journal, November 2010
- Lamago, D.; Hoesch, M.; Krisch, M.
- Physical Review B, Vol. 82, Issue 19
Phase Equilibria and Thermodynamic Properties in the Fe-Cr System
journal, May 2010
- Xiong, Wei; Selleby, Malin; Chen, Qing
- Critical Reviews in Solid State and Materials Sciences, Vol. 35, Issue 2
Design and operating characteristic of a vacuum furnace for time-of-flight inelastic neutron scattering measurements
journal, October 2017
- Niedziela, J. L.; Mills, R.; Loguillo, M. J.
- Review of Scientific Instruments, Vol. 88, Issue 10
Corrections to the electronic heat capacity of metals due to finite lifetimes of the conduction electrons
journal, November 1986
- Thiessen, M.
- International Journal of Thermophysics, Vol. 7, Issue 6
Temperature dependence of the lattice dynamics of chromium
journal, February 1993
- Trampenau, J.; Petry, W.; Herzig, C.
- Physical Review B, Vol. 47, Issue 6
Investigations of Paramagnetic Neutron Scattering from Chromium
journal, September 1962
- Wilkinson, M. K.; Wollan, E. O.; Koehler, W. C.
- Physical Review, Vol. 127, Issue 6
CALPHAD modeling based on Gibbs energy functions from zero kevin and improved magnetic model: A case study on the Cr–Ni system
journal, June 2021
- Hao, Liangyan; Ruban, Andrei; Xiong, Wei
- Calphad, Vol. 73
Vibrational free energy and phase stability of paramagnetic and antiferromagnetic CrN from ab initio molecular dynamics
journal, May 2014
- Shulumba, Nina; Alling, Björn; Hellman, Olle
- Physical Review B, Vol. 89, Issue 17
Spin fluctuations in paramagnetic chromium determined from entropy considerations
journal, June 1993
- Grimvall, G.; Häglund, J.; Fernández Guillermet, A.
- Physical Review B, Vol. 47, Issue 22
MCViNE – An object oriented Monte Carlo neutron ray tracing simulation package
journal, February 2016
- Lin, Jiao Y. Y.; Smith, Hillary L.; Granroth, Garrett E.
- Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 810