Extending the Density Functional Tight Binding Method to Carbon Under Extreme Conditions
Abstract
We report herein on simulations of carbon under pressures up to 2000 GPa and 30 000 K using the density functional tight binding method (DFTB) with a parameter set we have specifically designed for these conditions. The DFTB method can provide a high throughput simulation capability compared to Kohn–Sham density functional theory while retaining most of its accuracy. We fit the DFTB repulsive energy to measured and computed diamond isothermal compression data and show that this yields accurate compression curves for diamond, graphite, and the BC8 phase, as well as material properties for all three phases. We then show that our new repulsive energy yields predictions of the Hugoniot of diamond shock compressed to the conducting liquid that are within the range of different experimental measurements. Furthermore, our results provide a straightforward method by which DFTB can be extended to studies of covalently bonded materials under extremely high pressures and temperatures such as the interiors of planets and other large celestial bodies.
- Authors:
-
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1466116
- Report Number(s):
- LLNL-JRNL-491027
Journal ID: ISSN 1932-7447; 502531
- Grant/Contract Number:
- AC52-07NA27344
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. C
- Additional Journal Information:
- Journal Volume: 116; Journal Issue: 3; Journal ID: ISSN 1932-7447
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 58 GEOSCIENCES; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Goldman, Nir, and Fried, Laurence E. Extending the Density Functional Tight Binding Method to Carbon Under Extreme Conditions. United States: N. p., 2011.
Web. doi:10.1021/jp206768x.
Goldman, Nir, & Fried, Laurence E. Extending the Density Functional Tight Binding Method to Carbon Under Extreme Conditions. United States. https://doi.org/10.1021/jp206768x
Goldman, Nir, and Fried, Laurence E. Wed .
"Extending the Density Functional Tight Binding Method to Carbon Under Extreme Conditions". United States. https://doi.org/10.1021/jp206768x. https://www.osti.gov/servlets/purl/1466116.
@article{osti_1466116,
title = {Extending the Density Functional Tight Binding Method to Carbon Under Extreme Conditions},
author = {Goldman, Nir and Fried, Laurence E.},
abstractNote = {We report herein on simulations of carbon under pressures up to 2000 GPa and 30 000 K using the density functional tight binding method (DFTB) with a parameter set we have specifically designed for these conditions. The DFTB method can provide a high throughput simulation capability compared to Kohn–Sham density functional theory while retaining most of its accuracy. We fit the DFTB repulsive energy to measured and computed diamond isothermal compression data and show that this yields accurate compression curves for diamond, graphite, and the BC8 phase, as well as material properties for all three phases. We then show that our new repulsive energy yields predictions of the Hugoniot of diamond shock compressed to the conducting liquid that are within the range of different experimental measurements. Furthermore, our results provide a straightforward method by which DFTB can be extended to studies of covalently bonded materials under extremely high pressures and temperatures such as the interiors of planets and other large celestial bodies.},
doi = {10.1021/jp206768x},
journal = {Journal of Physical Chemistry. C},
number = 3,
volume = 116,
place = {United States},
year = {Wed Nov 16 00:00:00 EST 2011},
month = {Wed Nov 16 00:00:00 EST 2011}
}
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Works referencing / citing this record:
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