High-pressure phase diagram of beryllium from ab initio free-energy calculations
Abstract
In this report we use first-principles molecular dynamics simulations coupled with the thermodynamic integration method to study the hexagonal close-packed (hcp) to body-centered cubic (bcc) transition and melting of beryllium up to a pressure of 1600 GPa. We derive the melting line by equating solid and liquid Gibbs free energies and represent it by a Simon-Glatzel fit Tm = 1564 K [1 + P/(15.6032 GPa)]0.383, which is in good agreement with previous two-phase simulations <6000 K. We also derive the hcp-bcc solid-solid phase boundary and show that the quasiharmonic approximation underestimates the stability of the hcp structure, predicting lower transition pressures between hcp and bcc phases. Our results are consistent with the stability regime predicted by the phonon quasiparticle method. We also predict that the hcp-bcc-liquid triple point is located at 164.7 GPa and 4314 K. In addition, we compute the shock Hugoniot curve and show that it is in good agreement with experiments, intersecting our derived melting curve at ~235 GPa and 4900 K. Finally, we make predictions for future ramp compression experiments. Starting with an isentropic compression of the liquid, we predict the path to intersect the melting line at low pressure and temperature, then to continue alongmore »
- Publication Date:
- Research Org.:
- Univ. of California, San Diego, CA (United States); Univ. of California, Oakland, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); National Science Foundation (NSF); University of California
- OSTI Identifier:
- 1850371
- Grant/Contract Number:
- NA0003842; SC0016248; LFR-17-449059
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B
- Additional Journal Information:
- Journal Volume: 104; Journal Issue: 1; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; anharmonic lattice dynamics; entropy; first order phase transitions; liquid crystal phase transitions; liquid-solid phase transition; phase diagrams; phase transitions; phonons; shock waves; thermodynamics; thermodynamics of computation; ab initio calculations; density functional calculations; density functional theory
Citation Formats
Wu, Jizhou, González-Cataldo, Felipe, and Militzer, Burkhard. High-pressure phase diagram of beryllium from ab initio free-energy calculations. United States: N. p., 2021.
Web. doi:10.1103/physrevb.104.014103.
Wu, Jizhou, González-Cataldo, Felipe, & Militzer, Burkhard. High-pressure phase diagram of beryllium from ab initio free-energy calculations. United States. https://doi.org/10.1103/physrevb.104.014103
Wu, Jizhou, González-Cataldo, Felipe, and Militzer, Burkhard. Fri .
"High-pressure phase diagram of beryllium from ab initio free-energy calculations". United States. https://doi.org/10.1103/physrevb.104.014103. https://www.osti.gov/servlets/purl/1850371.
@article{osti_1850371,
title = {High-pressure phase diagram of beryllium from ab initio free-energy calculations},
author = {Wu, Jizhou and González-Cataldo, Felipe and Militzer, Burkhard},
abstractNote = {In this report we use first-principles molecular dynamics simulations coupled with the thermodynamic integration method to study the hexagonal close-packed (hcp) to body-centered cubic (bcc) transition and melting of beryllium up to a pressure of 1600 GPa. We derive the melting line by equating solid and liquid Gibbs free energies and represent it by a Simon-Glatzel fit Tm = 1564 K [1 + P/(15.6032 GPa)]0.383, which is in good agreement with previous two-phase simulations <6000 K. We also derive the hcp-bcc solid-solid phase boundary and show that the quasiharmonic approximation underestimates the stability of the hcp structure, predicting lower transition pressures between hcp and bcc phases. Our results are consistent with the stability regime predicted by the phonon quasiparticle method. We also predict that the hcp-bcc-liquid triple point is located at 164.7 GPa and 4314 K. In addition, we compute the shock Hugoniot curve and show that it is in good agreement with experiments, intersecting our derived melting curve at ~235 GPa and 4900 K. Finally, we make predictions for future ramp compression experiments. Starting with an isentropic compression of the liquid, we predict the path to intersect the melting line at low pressure and temperature, then to continue along the melting line over a large temperature interval of 7000 K as the sample remains in the mixed solid-liquid state before it enters the solid phase.},
doi = {10.1103/physrevb.104.014103},
journal = {Physical Review. B},
number = 1,
volume = 104,
place = {United States},
year = {Fri Jul 09 00:00:00 EDT 2021},
month = {Fri Jul 09 00:00:00 EDT 2021}
}
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