Extending the Density Functional Tight Binding Method to Carbon Under Extreme Conditions

Goldman, Nir; Fried, Laurence E.

doi:10.1021/jp206768x

Extending the Density Functional Tight Binding Method to Carbon Under Extreme Conditions

Journal Article · Wed Nov 16 00:00:00 EST 2011 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/jp206768x· OSTI ID:1466116

Goldman, Nir ^[1]; Fried, Laurence E. ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

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.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1466116

Report Number(s):: LLNL-JRNL--491027; 502531

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 3 Vol. 116; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (63)

Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Density-functional tight-binding for beginners Koskinen, Pekka; Mäkinen, Ville Computational Materials Science, Vol. 47, Issue 1 https://doi.org/10.1016/j.commatsci.2009.07.013	journal	November 2009
Pressure-dependent mechanical stability of simple cubic carbon Wen, Bin; Takami, Seiichi; Kawazoe, Yoshiyuki Physica B: Condensed Matter, Vol. 406, Issue 13 https://doi.org/10.1016/j.physb.2011.04.009	journal	July 2011
Molecular dynamics simulations of CFx (x=2,3) molecules at Si3N4 and SiO2 surfaces Köhler, Christof; Frauenheim, Thomas Surface Science, Vol. 600, Issue 2 https://doi.org/10.1016/j.susc.2005.10.044	journal	January 2006
DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB) Gaus, Michael; Cui, Qiang; Elstner, Marcus Journal of Chemical Theory and Computation, Vol. 7, Issue 4 https://doi.org/10.1021/ct100684s	journal	March 2011
Decomposition of HMX at Extreme Conditions: A Molecular Dynamics Simulation Manaa, M. Riad; Fried, Laurence E.; Melius, Carl F. The Journal of Physical Chemistry A, Vol. 106, Issue 39 https://doi.org/10.1021/jp025668+	journal	August 2002
DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method ^† Aradi, B.; Hourahine, B.; Frauenheim, Th. The Journal of Physical Chemistry A, Vol. 111, Issue 26 https://doi.org/10.1021/jp070186p	journal	July 2007
Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections Bučko, Tomáš; Hafner, Jürgen; Lebègue, Sébastien The Journal of Physical Chemistry A, Vol. 114, Issue 43 https://doi.org/10.1021/jp106469x	journal	November 2010
Catalytic behaviour of dense hot water Wu, Christine J.; Fried, Laurence E.; Yang, Lin H. Nature Chemistry, Vol. 1, Issue 1 https://doi.org/10.1038/nchem.130	journal	March 2009
Synthesis of glycine-containing complexes in impacts of comets on early Earth Goldman, Nir; Reed, Evan J.; Fried, Laurence E. Nature Chemistry, Vol. 2, Issue 11 https://doi.org/10.1038/nchem.827	journal	September 2010
Laser-shock compression of diamond and evidence of a negative-slope melting curve Brygoo, Stéphanie; Henry, Emeric; Loubeyre, Paul Nature Materials, Vol. 6, Issue 4 https://doi.org/10.1038/nmat1863	journal	March 2007
Properties of diamond under hydrostatic pressures up to 140 GPa Occelli, Florent; Loubeyre, Paul; LeToullec, René Nature Materials, Vol. 2, Issue 3 https://doi.org/10.1038/nmat831	journal	February 2003
Melting temperature of diamond at ultrahigh pressure Eggert, J. H.; Hicks, D. G.; Celliers, P. M. Nature Physics, Vol. 6, Issue 1 https://doi.org/10.1038/nphys1438	journal	November 2009
A transient semimetallic layer in detonating nitromethane Reed, Evan J.; Riad Manaa, M.; Fried, Laurence E. Nature Physics, Vol. 4, Issue 1 https://doi.org/10.1038/nphys806	journal	December 2007
Electronic structure of solid nitromethane: Effects of high pressure and molecular vacancies Margetis, Dionisios; Kaxiras, Efthimios; Elstner, Marcus The Journal of Chemical Physics, Vol. 117, Issue 2 https://doi.org/10.1063/1.1466830	journal	July 2002
Early chemistry in hot and dense nitromethane: Molecular dynamics simulations Riad Manaa, M.; Reed, Evan J.; Fried, Laurence E. The Journal of Chemical Physics, Vol. 120, Issue 21 https://doi.org/10.1063/1.1724820	journal	June 2004
Hugoniot measurement of diamond under laser shock compression up to 2TPa Nagao, H.; Nakamura, K. G.; Kondo, K. Physics of Plasmas, Vol. 13, Issue 5 https://doi.org/10.1063/1.2205194	journal	May 2006
Ultrafast transformation of graphite to diamond: An ab initio study of graphite under shock compression Mundy, Christopher J.; Curioni, Alessandro; Goldman, Nir The Journal of Chemical Physics, Vol. 128, Issue 18 https://doi.org/10.1063/1.2913201	journal	May 2008
Ab initio simulation of the equation of state and kinetics of shocked water Goldman, Nir; Reed, Evan J.; Kuo, I. -F. William The Journal of Chemical Physics, Vol. 130, Issue 12 https://doi.org/10.1063/1.3089426	journal	March 2009
Structural transformations in carbon under extreme pressure: Beyond diamond Sun, Jian; Klug, Dennis D.; Martoňák, Roman The Journal of Chemical Physics, Vol. 130, Issue 19 https://doi.org/10.1063/1.3139060	journal	May 2009
Extended Lagrangian Born–Oppenheimer molecular dynamics with dissipation Niklasson, Anders M. N.; Steneteg, Peter; Odell, Anders The Journal of Chemical Physics, Vol. 130, Issue 21 https://doi.org/10.1063/1.3148075	journal	June 2009
Quantum mechanical corrections to simulated shock Hugoniot temperatures Goldman, Nir; Reed, Evan J.; Fried, Laurence E. The Journal of Chemical Physics, Vol. 131, Issue 20 https://doi.org/10.1063/1.3262710	journal	November 2009
Higher-order symplectic integration in Born–Oppenheimer molecular dynamics Odell, Anders; Delin, Anna; Johansson, Börje The Journal of Chemical Physics, Vol. 131, Issue 24 https://doi.org/10.1063/1.3268338	journal	December 2009
High-precision measurements of the equation of state of hydrocarbons at 1–10 Mbar using laser-driven shock waves Barrios, M. A.; Hicks, D. G.; Boehly, T. R. Physics of Plasmas, Vol. 17, Issue 5 https://doi.org/10.1063/1.3358144	journal	May 2010
Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method Zheng, Guishan; Niklasson, Anders M. N.; Karplus, Martin The Journal of Chemical Physics, Vol. 135, Issue 4 https://doi.org/10.1063/1.3605303	journal	July 2011
The temperature of shock‐compressed water Lyzenga, G. A.; Ahrens, Thomas J.; Nellis, W. J. The Journal of Chemical Physics, Vol. 76, Issue 12 https://doi.org/10.1063/1.443031	journal	June 1982
Carbon under extreme conditions: Phase boundaries and electronic properties from first-principles theory Correa, A. A.; Bonev, S. A.; Galli, G. Proceedings of the National Academy of Sciences, Vol. 103, Issue 5 https://doi.org/10.1073/pnas.0510489103	journal	January 2006
Melting of ice under pressure Schwegler, E.; Sharma, M.; Gygi, F. Proceedings of the National Academy of Sciences, Vol. 105, Issue 39 https://doi.org/10.1073/pnas.0808137105	journal	September 2008
Cooling theory of crystallized white dwarfs Segretain, L.; Chabrier, G.; Hernanz, M. The Astrophysical Journal, Vol. 434 https://doi.org/10.1086/174766	journal	October 1994
Mass‐Radius Relationships for Solid Exoplanets Seager, S.; Kuchner, M.; Hier‐Majumder, C. A. The Astrophysical Journal, Vol. 669, Issue 2 https://doi.org/10.1086/521346	journal	November 2007
Thermal Properties of the Inhomogeneous Electron Gas Mermin, N. David Physical Review, Vol. 137, Issue 5A https://doi.org/10.1103/PhysRev.137.A1441	journal	March 1965
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Temperature effects on the universal equation of state of solids Vinet, Pascal; Smith, John R.; Ferrante, John Physical Review B, Vol. 35, Issue 4 https://doi.org/10.1103/PhysRevB.35.1945	journal	February 1987
High-pressure structural and electronic properties of carbon Fahy, S.; Louie, Steven G. Physical Review B, Vol. 36, Issue 6 https://doi.org/10.1103/PhysRevB.36.3373	journal	August 1987
Graphite under pressure: Equation of state and first-order Raman modes Hanfland, M.; Beister, H.; Syassen, K. Physical Review B, Vol. 39, Issue 17 https://doi.org/10.1103/PhysRevB.39.12598	journal	June 1989
Variational quantum Monte Carlo nonlocal pseudopotential approach to solids: Formulation and application to diamond, graphite, and silicon Fahy, S.; Wang, X. W.; Louie, Steven G. Physical Review B, Vol. 42, Issue 6 https://doi.org/10.1103/PhysRevB.42.3503	journal	August 1990
Atmospheric-pressure stability of energetic phases of carbon Mailhiot, C.; McMahan, A. K. Physical Review B, Vol. 44, Issue 21 https://doi.org/10.1103/PhysRevB.44.11578	journal	December 1991
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.6671	journal	September 1992
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon Porezag, D.; Frauenheim, Th.; Köhler, Th. Physical Review B, Vol. 51, Issue 19 https://doi.org/10.1103/PhysRevB.51.12947	journal	May 1995
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties Elstner, M.; Porezag, D.; Jungnickel, G. Physical Review B, Vol. 58, Issue 11, p. 7260-7268 https://doi.org/10.1103/PhysRevB.58.7260	journal	September 1998
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Density-functional calculation of the Hugoniot of shocked liquid nitrogen Kress, J. D.; Mazevet, S.; Collins, L. A. Physical Review B, Vol. 63, Issue 2 https://doi.org/10.1103/PhysRevB.63.024203	journal	December 2000
Electronic excitations and the compressibility of deuterium Gygi, François; Galli, Giulia Physical Review B, Vol. 65, Issue 22 https://doi.org/10.1103/PhysRevB.65.220102	journal	June 2002
Orientation dependence of shock-induced chemistry in diamond Zybin, S. V.; Elert, M. L.; White, C. T. Physical Review B, Vol. 66, Issue 22 https://doi.org/10.1103/PhysRevB.66.220102	journal	December 2002
Structural and electronic properties of carbon in hybrid diamond-graphite structures Ribeiro, Filipe J.; Tangney, Paul; Louie, Steven G. Physical Review B, Vol. 72, Issue 21 https://doi.org/10.1103/PhysRevB.72.214109	journal	December 2005
Density-functional calculation of the shock Hugoniot for diamond Romero, Nichols A.; Mattson, William D. Physical Review B, Vol. 76, Issue 21 https://doi.org/10.1103/PhysRevB.76.214113	journal	December 2007
First-principles multiphase equation of state of carbon under extreme conditions Correa, Alfredo A.; Benedict, Lorin X.; Young, David A. Physical Review B, Vol. 78, Issue 2 https://doi.org/10.1103/PhysRevB.78.024101	journal	July 2008
Analysis of simulation technique for steady shock waves in materials with analytical equations of state Reed, Evan J.; Fried, Laurence E.; Henshaw, William D. Physical Review E, Vol. 74, Issue 5 https://doi.org/10.1103/PhysRevE.74.056706	journal	November 2006
Extended Born-Oppenheimer Molecular Dynamics Niklasson, Anders M. N. Physical Review Letters, Vol. 100, Issue 12 https://doi.org/10.1103/PhysRevLett.100.123004	journal	March 2008
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevLett.78.1396	journal	February 1997
A Method for Tractable Dynamical Studies of Single and Double Shock Compression Reed, Evan J.; Fried, Laurence E.; Joannopoulos, J. D. Physical Review Letters, Vol. 90, Issue 23 https://doi.org/10.1103/PhysRevLett.90.235503	journal	June 2003
Shock Compressing Diamond to a Conducting Fluid Bradley, D. K.; Eggert, J. H.; Hicks, D. G. Physical Review Letters, Vol. 93, Issue 19 https://doi.org/10.1103/PhysRevLett.93.195506	journal	November 2004
Dynamic Ionization of Water under Extreme Conditions Goncharov, Alexander F.; Goldman, Nir; Fried, Laurence E. Physical Review Letters, Vol. 94, Issue 12 https://doi.org/10.1103/PhysRevLett.94.125508	journal	April 2005
Modeling the Phase Diagram of Carbon Ghiringhelli, Luca M.; Los, Jan H.; Meijer, Evert Jan Physical Review Letters, Vol. 94, Issue 14 https://doi.org/10.1103/PhysRevLett.94.145701	journal	April 2005
Bonding in the Superionic Phase of Water Goldman, Nir; Fried, Laurence E.; Kuo, I-Feng W. Physical Review Letters, Vol. 94, Issue 21 https://doi.org/10.1103/PhysRevLett.94.217801	journal	May 2005
Time-Reversible Born-Oppenheimer Molecular Dynamics Niklasson, Anders M. N.; Tymczak, C. J.; Challacombe, Matt Physical Review Letters, Vol. 97, Issue 12 https://doi.org/10.1103/PhysRevLett.97.123001	journal	September 2006
Shock-Wave Exploration of the High-Pressure Phases of Carbon Knudson, M. D.; Desjarlais, M. P.; Dolan, D. H. Science, Vol. 322, Issue 5909 https://doi.org/10.1126/science.1165278	journal	December 2008
Interiors of the Giant Planets Hubbard, W. B. Science, Vol. 214, Issue 4517 https://doi.org/10.1126/science.214.4517.145	journal	October 1981
Compression of Ice to 210 Gigapascals: Infrared Evidence for a Symmetric Hydrogen-Bonded Phase Goncharov, A. F.; Struzhkin, V. V.; Somayazulu, M. S. Science, Vol. 273, Issue 5272 https://doi.org/10.1126/science.273.5272.218	journal	July 1996

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