Journal article
Lattice stability of ultrafast-heated gold
- Abstract:
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First principle simulations within the framework of the finite-temperature density functional formalism predict the existence of nonthermal phase transitions in gold on ultrafast timescales with increasing electron temperature. The Gibbs free energy phase diagram as a function of electronic temperature indicates two solid-solid phase transitions of fcc→hcp at an electronic temperature of 1.2 eV and hcp→bcc at an electron temperature of 6.8 eV, while the ion lattice remains cold at zero temperature. We present a detailed analysis of the process of phonon-hardening in ultrafast-heated gold, using finite-temperature density functional perturbation theory simulations of the phonon spectra, the quantum thermodynamic phase diagram, and the thermoelastic properties.
- Publication status:
- Published
- Peer review status:
- Peer reviewed
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- Files:
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(Preview, Version of record, pdf, 3.6MB, Terms of use)
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- Publisher copy:
- 10.1038/s41598-025-89470-7
Authors
- Funder identifier:
- https://ror.org/057g20z61
- Grant:
- 2444668
- Funder identifier:
- https://ror.org/0439y7842
- Grant:
- EP/W010097/1
- Publisher:
- Springer Nature
- Journal:
- Scientific Reports More from this journal
- Volume:
- 15
- Issue:
- 1
- Article number:
- 5350
- Publication date:
- 2025-02-13
- Acceptance date:
- 2025-02-05
- DOI:
- EISSN:
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2045-2322
- Language:
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English
- Keywords:
- Pubs id:
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2083906
- Local pid:
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pubs:2083906
- Deposit date:
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2025-02-05
Terms of use
- Copyright holder:
- Azadi et al.
- Copyright date:
- 2025
- Rights statement:
- Copyright © 2025, The Author(s). This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
- Licence:
- CC Attribution (CC BY)
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