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:
-
[1];
[2];
[1];
[3];
[5];
[1]
- 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}
}
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