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Title: 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:
 [1];  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (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. doi:10.1021/jp206768x.
Goldman, Nir, and Fried, Laurence E. Wed . "Extending the Density Functional Tight Binding Method to Carbon Under Extreme Conditions". United States. doi: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 = {2011},
month = {11}
}

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