skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Equation of state of boron nitride combining computation, modeling, and experiment

Abstract

The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and experimental investigation leveraging new theoretical and experimental capabilities to investigate warm-dense boron nitride (BN). The simulation methodologies include path integral Monte Carlo (PIMC), several density functional theory (DFT) molecular dynamics methods [plane-wave pseudopotential, Fermi operator expansion (FOE), and spectral quadrature (SQ)], activity expansion (actex), and all-electron Green's function Korringa-Kohn-Rostoker (mecca), and compute the pressure and internal energy of BN over a broad range of densities and temperatures. Our experiments were conducted at the Omega laser facility and the Hugoniot response of BN to unprecedented pressures (1200–2650 GPa). The EOSs computed using different methods cross validate one another in the warm-dense matter regime, and the experimental Hugoniot data are in good agreement with our theoretical predictions. By comparing the EOS results from different methods, we assess that the largest discrepancies between theoretical predictions are ≲ 4% in pressure and ≲ 3% in energy and occur at 106 K, slightly below the peak compression that corresponds to the K -shell ionization regime. At these conditions, we find remarkable consistency between the EOS from DFT calculations performedmore » on different platforms and using different exchange-correlation functionals and those from PIMC using free-particle nodes. This provides strong evidence for the accuracy of both PIMC and DFT in the high-pressure, high-temperature regime. Moreover, the recently developed SQ and FOE methods produce EOS data that have significantly smaller statistical error bars than PIMC, and so represent significant advances for efficient computation at high temperatures. The shock Hugoniot predicted by PIMC, actex, and mecca shows a maximum compression ratio of 4.55 ± 0.05 for an initial density of 2.26 g/cm3, higher than the Thomas-Fermi predictions by about 5%. In addition, we construct tabular EOS models that are consistent with the first-principles simulations and the experimental data. Our findings clarify the ionic and electronic structure of BN over a broad range of temperatures and densities and quantify their roles in the EOS and properties of this material. The tabular models may be utilized for future simulations of laser-driven experiments that include BN as a candidate ablator material.« less

Authors:
 [1];  [1];  [2];  [1];  [1];  [1];  [1];  [1];  [3];  [4];  [4];  [5];  [6];  [1];  [1];  [1];  [1];  [1];  [1];  [1] more »;  [1] « less
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Univ. of California, Berkeley, CA (United States)
  3. Univ. of Notre Dame, IN (United States)
  4. Georgia Inst. of Technology, Atlanta, GA (United States)
  5. Ames Lab. and Iowa State Univ., Ames, IA (United States)
  6. Ames Lab., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24); USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1506101
Alternate Identifier(s):
OSTI ID: 1504800; OSTI ID: 1513120
Report Number(s):
IS-J-9889; LLNL-JRNL-767019
Journal ID: ISSN 2469-9950; PRBMDO
Grant/Contract Number:  
AC52-07NA27344; ACI 1640776; 00013725; SC0016248; AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 99; Journal Issue: 16; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 70 PLASMA PHYSICS AND FUSION TECHNOLOGY

Citation Formats

Zhang, Shuai, Lazicki, Amy, Militzer, Burkhard, Yang, Lin H., Caspersen, Kyle, Gaffney, Jim A., Däne, Markus W., Pask, John E., Johnson, Walter R., Sharma, Abhiraj, Suryanarayana, Phanish, Johnson, Duane D., Smirnov, Andrey V., Sterne, Philip A., Erskine, David, London, Richard A., Coppari, Federica, Swift, Damian, Nilsen, Joseph, Nelson, Art J., and Whitley, Heather D. Equation of state of boron nitride combining computation, modeling, and experiment. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.99.165103.
Zhang, Shuai, Lazicki, Amy, Militzer, Burkhard, Yang, Lin H., Caspersen, Kyle, Gaffney, Jim A., Däne, Markus W., Pask, John E., Johnson, Walter R., Sharma, Abhiraj, Suryanarayana, Phanish, Johnson, Duane D., Smirnov, Andrey V., Sterne, Philip A., Erskine, David, London, Richard A., Coppari, Federica, Swift, Damian, Nilsen, Joseph, Nelson, Art J., & Whitley, Heather D. Equation of state of boron nitride combining computation, modeling, and experiment. United States. doi:10.1103/PhysRevB.99.165103.
Zhang, Shuai, Lazicki, Amy, Militzer, Burkhard, Yang, Lin H., Caspersen, Kyle, Gaffney, Jim A., Däne, Markus W., Pask, John E., Johnson, Walter R., Sharma, Abhiraj, Suryanarayana, Phanish, Johnson, Duane D., Smirnov, Andrey V., Sterne, Philip A., Erskine, David, London, Richard A., Coppari, Federica, Swift, Damian, Nilsen, Joseph, Nelson, Art J., and Whitley, Heather D. Wed . "Equation of state of boron nitride combining computation, modeling, and experiment". United States. doi:10.1103/PhysRevB.99.165103. https://www.osti.gov/servlets/purl/1506101.
@article{osti_1506101,
title = {Equation of state of boron nitride combining computation, modeling, and experiment},
author = {Zhang, Shuai and Lazicki, Amy and Militzer, Burkhard and Yang, Lin H. and Caspersen, Kyle and Gaffney, Jim A. and Däne, Markus W. and Pask, John E. and Johnson, Walter R. and Sharma, Abhiraj and Suryanarayana, Phanish and Johnson, Duane D. and Smirnov, Andrey V. and Sterne, Philip A. and Erskine, David and London, Richard A. and Coppari, Federica and Swift, Damian and Nilsen, Joseph and Nelson, Art J. and Whitley, Heather D.},
abstractNote = {The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and experimental investigation leveraging new theoretical and experimental capabilities to investigate warm-dense boron nitride (BN). The simulation methodologies include path integral Monte Carlo (PIMC), several density functional theory (DFT) molecular dynamics methods [plane-wave pseudopotential, Fermi operator expansion (FOE), and spectral quadrature (SQ)], activity expansion (actex), and all-electron Green's function Korringa-Kohn-Rostoker (mecca), and compute the pressure and internal energy of BN over a broad range of densities and temperatures. Our experiments were conducted at the Omega laser facility and the Hugoniot response of BN to unprecedented pressures (1200–2650 GPa). The EOSs computed using different methods cross validate one another in the warm-dense matter regime, and the experimental Hugoniot data are in good agreement with our theoretical predictions. By comparing the EOS results from different methods, we assess that the largest discrepancies between theoretical predictions are ≲ 4% in pressure and ≲ 3% in energy and occur at 106 K, slightly below the peak compression that corresponds to the K -shell ionization regime. At these conditions, we find remarkable consistency between the EOS from DFT calculations performed on different platforms and using different exchange-correlation functionals and those from PIMC using free-particle nodes. This provides strong evidence for the accuracy of both PIMC and DFT in the high-pressure, high-temperature regime. Moreover, the recently developed SQ and FOE methods produce EOS data that have significantly smaller statistical error bars than PIMC, and so represent significant advances for efficient computation at high temperatures. The shock Hugoniot predicted by PIMC, actex, and mecca shows a maximum compression ratio of 4.55 ± 0.05 for an initial density of 2.26 g/cm3, higher than the Thomas-Fermi predictions by about 5%. In addition, we construct tabular EOS models that are consistent with the first-principles simulations and the experimental data. Our findings clarify the ionic and electronic structure of BN over a broad range of temperatures and densities and quantify their roles in the EOS and properties of this material. The tabular models may be utilized for future simulations of laser-driven experiments that include BN as a candidate ablator material.},
doi = {10.1103/PhysRevB.99.165103},
journal = {Physical Review B},
number = 16,
volume = 99,
place = {United States},
year = {2019},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 2 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Libxc: A library of exchange and correlation functionals for density functional theory
journal, October 2012

  • Marques, Miguel A. L.; Oliveira, Micael J. T.; Burnus, Tobias
  • Computer Physics Communications, Vol. 183, Issue 10
  • DOI: 10.1016/j.cpc.2012.05.007

Characterization of the State of Hydrogen at High Temperature and Density
journal, January 1999

  • Militzer, B.; Magro, W.; Ceperley, D.
  • Contributions to Plasma Physics, Vol. 39, Issue 1-2
  • DOI: 10.1002/ctpp.2150390137

Quantum Monte Carlo Calculations in Solids with Downfolded Hamiltonians
journal, June 2015


From semilocal density functionals to random phase approximation renormalized perturbation theory: A methodological assessment of structural phase transitions
journal, June 2018

  • Sengupta, Niladri; Bates, Jefferson E.; Ruzsinszky, Adrienn
  • Physical Review B, Vol. 97, Issue 23
  • DOI: 10.1103/PhysRevB.97.235136

Decay Properties of Spectral Projectors with Applications to Electronic Structure
journal, January 2013

  • Benzi, Michele; Boito, Paola; Razouk, Nader
  • SIAM Review, Vol. 55, Issue 1
  • DOI: 10.1137/100814019

New boron nitride structures B 4 N 4 : a first-principles random searching application
journal, February 2013


Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
journal, August 1980

  • Vosko, S. H.; Wilk, L.; Nusair, M.
  • Canadian Journal of Physics, Vol. 58, Issue 8
  • DOI: 10.1139/p80-159

Lattice Infrared Spectra of Boron Nitride and Boron Monophosphide
journal, March 1967


Statistical Mechanics of Reacting Coulomb Gases
journal, August 1973


Consolidation of cubic and hexagonal boron nitride composites
journal, February 2016


Nearsightedness of electronic matter
journal, August 2005

  • Prodan, E.; Kohn, W.
  • Proceedings of the National Academy of Sciences, Vol. 102, Issue 33
  • DOI: 10.1073/pnas.0505436102

Characteristics of plate-like and color-zoning cubic boron nitride crystals
journal, November 2013


Validation of the activity expansion method with ultrahigh pressure shock equations of state
journal, November 1997


First-principles simulations of warm dense lithium fluoride
journal, April 2017


Computation of the high temperature Coulomb density matrix in periodic boundary conditions
journal, July 2016


Refined Phase Diagram of Boron Nitride
journal, April 1999

  • Solozhenko, Vladimir L.; Turkevich, Vladimir Z.; Holzapfel, Wilfried B.
  • The Journal of Physical Chemistry B, Vol. 103, Issue 15
  • DOI: 10.1021/jp984682c

High-pressure lattice dynamics and thermodynamic properties of zinc-blende BN from first-principles calculation
journal, May 2009


Irreversible Transformation of Hexagonal Boron Nitride by Shock Compression
journal, January 1968

  • Coleburn, N. L.; Forbes, J. W.
  • The Journal of Chemical Physics, Vol. 48, Issue 2
  • DOI: 10.1063/1.1668682

Path integral Monte Carlo simulations of warm dense sodium
journal, December 2016


Effect of nanostructuration on compressibility of cubic BN
journal, September 2012

  • Le Godec, Y.; Kurakevych, O. O.; Munsch, P.
  • Journal of Superhard Materials, Vol. 34, Issue 5
  • DOI: 10.3103/S1063457612050085

Elasticity of cubic boron nitride under ambient conditions
journal, March 2011

  • Zhang, Jin S.; Bass, Jay D.; Taniguchi, Takashi
  • Journal of Applied Physics, Vol. 109, Issue 6
  • DOI: 10.1063/1.3561496

Fundamental High-Pressure Calibration from All-Electron Quantum Monte Carlo Calculations
journal, May 2010


Theoretical study on hydrogen storage capacity of expanded h-BN systems
journal, November 2017


Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Equation of state of dense, partially degenerate, reacting plasmas
journal, September 1981


Equation of state of hexagonal boron nitride
journal, December 2008

  • Fuchizaki, Kazuhiro; Nakamichi, Takeshi; Saitoh, Hiroyuki
  • Solid State Communications, Vol. 148, Issue 9-10
  • DOI: 10.1016/j.ssc.2008.09.031

Phase diagrams and synthesis of cubic boron nitride
journal, October 2002


A new quotidian equation of state (QEOS) for hot dense matter
journal, January 1988

  • More, R. M.; Warren, K. H.; Young, D. A.
  • Physics of Fluids, Vol. 31, Issue 10
  • DOI: 10.1063/1.866963

Multi-center electronic structure calculations for plasma equation of state
journal, June 2011


Experimental and theoretical equation of state of cubic boron nitride
journal, January 1989

  • Knittle, Elise; Wentzcovitch, Renata M.; Jeanloz, Raymond
  • Nature, Vol. 337, Issue 6205
  • DOI: 10.1038/337349a0

A new global equation of state model for hot, dense matter
journal, September 1995

  • Young, David A.; Corey, Ellen M.
  • Journal of Applied Physics, Vol. 78, Issue 6
  • DOI: 10.1063/1.359955

Equation of state, occupation probabilities and conductivities in the average atom Purgatorio code
journal, May 2007


Hydrogen–Helium Mixtures at High Pressure
journal, June 2005


Efficient Linear Scaling Algorithm for Tight-Binding Molecular Dynamics
journal, July 1994


Path integral Monte Carlo simulations of warm dense aluminum
journal, June 2018


Self‐consistent electronic structure of disordered Fe 0.65 Ni 0.35
journal, April 1985

  • Johnson, D. D.; Pinski, F. J.; Stocks, G. M.
  • Journal of Applied Physics, Vol. 57, Issue 8
  • DOI: 10.1063/1.335199

Electrical properties and applications of graphene, hexagonal boron nitride (h-BN), and graphene/h-BN heterostructures
journal, September 2017


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


Isothermal compression of hexagonal graphite-like boron nitride up to 12 GPa
journal, October 1995


Explicit local exchange-correlation potentials
journal, October 1971


Strong Coupling and Degeneracy Effects in Inertial Confinement Fusion Implosions
journal, June 2010


Predicting crystal structures and physical properties of novel superhard p-BN under pressure via first-principles investigation
journal, September 2015


Analysis of laser shock experiments on precompressed samples using a quartz reference and application to warm dense hydrogen and helium
journal, November 2015

  • Brygoo, Stephanie; Millot, Marius; Loubeyre, Paul
  • Journal of Applied Physics, Vol. 118, Issue 19
  • DOI: 10.1063/1.4935295

Absolute Equation-of-State Measurement for Polystyrene from 25 to 60 Mbar Using a Spherically Converging Shock Wave
journal, July 2018


Novel Ultrahard Materials
journal, July 1994


Shock Hugoniot measurements of CH at Gbar pressures at the NIF
journal, March 2016


Equation of state of wurtzitic boron nitride to 66 GPa
journal, April 1998

  • Solozhenko, Vladimir L.; Häusermann, Daniel; Mezouar, Mohamed
  • Applied Physics Letters, Vol. 72, Issue 14
  • DOI: 10.1063/1.121186

Improved tetrahedron method for Brillouin-zone integrations
journal, June 1994


Tight-binding electronic-structure calculations and tight-binding molecular dynamics with localized orbitals
journal, April 1995


Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas
journal, March 2018

  • Zhang, Shuai; Militzer, Burkhard; Benedict, Lorin X.
  • The Journal of Chemical Physics, Vol. 148, Issue 10
  • DOI: 10.1063/1.5001208

Line-imaging velocimeter for shock diagnostics at the OMEGA laser facility
journal, November 2004

  • Celliers, P. M.; Bradley, D. K.; Collins, G. W.
  • Review of Scientific Instruments, Vol. 75, Issue 11
  • DOI: 10.1063/1.1807008

Statistical mechanics of Coulomb gases of arbitrary charge
journal, December 1974


SQDFT: Spectral Quadrature method for large-scale parallel O ( N ) Kohn–Sham calculations at high temperature
journal, March 2018

  • Suryanarayana, Phanish; Pratapa, Phanisri P.; Sharma, Abhiraj
  • Computer Physics Communications, Vol. 224
  • DOI: 10.1016/j.cpc.2017.12.003

First-principles equation of state and electronic properties of warm dense oxygen
journal, October 2015

  • Driver, K. P.; Soubiran, F.; Zhang, Shuai
  • The Journal of Chemical Physics, Vol. 143, Issue 16
  • DOI: 10.1063/1.4934348

Molecular Dissociation in Hot, Dense Hydrogen
journal, February 1996


Large-scale quantum mechanical simulations of high-Z metals
journal, July 2007

  • Yang, L. H.; Hood, Randolph Q.; Pask, J. E.
  • Journal of Computer-Aided Materials Design, Vol. 14, Issue 3
  • DOI: 10.1007/s10820-007-9053-1

Electronic structure based on the local atomic environment for tight-binding bands. II
journal, August 1975

  • Haydock, R.; Heine, V.; Kelly, M. J.
  • Journal of Physics C: Solid State Physics, Vol. 8, Issue 16
  • DOI: 10.1088/0022-3719/8/16/011

Thermal equation of state of cubic boron nitride: Implications for a high-temperature pressure scale
journal, June 2007

  • Goncharov, Alexander F.; Crowhurst, Jonathan C.; Dewhurst, John K.
  • Physical Review B, Vol. 75, Issue 22
  • DOI: 10.1103/PhysRevB.75.224114

Real-time approach to the optical properties of solids and nanostructures: Time-dependent Bethe-Salpeter equation
journal, December 2011


Effect of High Pressure on the Lattice Parameters of Diamond, Graphite, and Hexagonal Boron Nitride
journal, January 1966

  • Lynch, R. W.; Drickamer, H. G.
  • The Journal of Chemical Physics, Vol. 44, Issue 1
  • DOI: 10.1063/1.1726442

Optimized norm-conserving Vanderbilt pseudopotentials
journal, August 2013


\mathcal{O}(N) methods in electronic structure calculations
journal, February 2012


Shock compression of cubic boron nitride
journal, August 2009

  • Kawai, Nobuaki; Yokoo, Manabu; Kondo, Ken-ichi
  • Journal of Applied Physics, Vol. 106, Issue 3
  • DOI: 10.1063/1.3187922

Thomson scattering from a three-component plasma
journal, February 2014


Effect of ladder diagrams on optical absorption spectra in a quasiparticle self-consistent GW framework
journal, March 2018


A Review of Equation-of-State Models for Inertial Confinement Fusion Materials
journal, September 2018


On spectral quadrature for linear-scaling Density Functional Theory
journal, October 2013


Effect of nonhydrostaticity on the pressure induced phase transformation of rhombohedral boron nitride
journal, May 1997

  • Taniguchi, T.; Sato, T.; Utsumi, W.
  • Applied Physics Letters, Vol. 70, Issue 18
  • DOI: 10.1063/1.118882

A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

  • Nosé, Shuichi
  • The Journal of Chemical Physics, Vol. 81, Issue 1
  • DOI: 10.1063/1.447334

Formation of composites in equilibrium plasmas
journal, January 1979


Discrete discontinuous basis projection method for large-scale electronic structure calculations
journal, September 2018

  • Xu, Qimen; Suryanarayana, Phanish; Pask, John E.
  • The Journal of Chemical Physics, Vol. 149, Issue 9
  • DOI: 10.1063/1.5037794

Absolute Hugoniot measurements from a spherically convergent shock using x-ray radiography
journal, May 2018

  • Swift, Damian C.; Kritcher, Andrea L.; Hawreliak, James A.
  • Review of Scientific Instruments, Vol. 89, Issue 5
  • DOI: 10.1063/1.5032142

Shear-induced phase transition of nanocrystalline hexagonal boron nitride to wurtzitic structure at room temperature and lower pressure
journal, November 2012

  • Ji, C.; Levitas, V. I.; Zhu, H.
  • Proceedings of the National Academy of Sciences, Vol. 109, Issue 47
  • DOI: 10.1073/pnas.1214976109

First-principles simulations and shock Hugoniot calculations of warm dense neon
journal, January 2015


Development and modeling of a polar-direct-drive exploding pusher platform at the National Ignition Facility
journal, July 2018

  • Ellison, C. Leland; Whitley, Heather D.; Brown, Colin R. D.
  • Physics of Plasmas, Vol. 25, Issue 7
  • DOI: 10.1063/1.5025724

Creation of Nanostuctures by Extreme Conditions: High-Pressure Synthesis of Ultrahard Nanocrystalline Cubic Boron Nitride
journal, February 2012

  • Solozhenko, Vladimir L.; Kurakevych, Oleksandr O.; Le Godec, Yann
  • Advanced Materials, Vol. 24, Issue 12
  • DOI: 10.1002/adma.201104361

Thermodynamic properties of cubic boron nitride based on an analytic mean field approach
journal, September 2009


On the product of semi-groups of operators
journal, April 1959


Purgatorio—a new implementation of the Inferno algorithm
journal, May 2006

  • Wilson, B.; Sonnad, V.; Sterne, P.
  • Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 99, Issue 1-3
  • DOI: 10.1016/j.jqsrt.2005.05.053

Anisotropic thermal transport in bulk hexagonal boron nitride
journal, June 2018


Structural properties of hexagonal boron nitride
journal, April 2006

  • Ooi, N.; Rajan, V.; Gottlieb, J.
  • Modelling and Simulation in Materials Science and Engineering, Vol. 14, Issue 3
  • DOI: 10.1088/0965-0393/14/3/012

Equations of State of Elements Based on the Generalized Fermi-Thomas Theory
journal, May 1949


Equation of state of carbon in the warm dense matter regime from density-functional theory molecular dynamics
journal, October 2018


Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

QMC and phonon study of super-hard cubic boron carbon nitride
journal, October 2015


Linear scaling electronic structure methods
journal, July 1999


Astrophysical Opacity
journal, January 1994


Inhomogeneous Electron Gas
journal, November 1964


Mechanisms of martensitic transformations in boron nitride and conditions of their development
journal, May 2000


Melting of cubic boron nitride at extreme pressures
journal, January 2012


An Optimized Method for Treating Long-Range Potentials
journal, March 1995

  • Natoli, Vincent; Ceperley, David M.
  • Journal of Computational Physics, Vol. 117, Issue 1
  • DOI: 10.1006/jcph.1995.1054

Equation of state of cubic boron nitride at high pressures and temperatures
journal, June 2007


Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985


Mechanical and thermodynamic properties of cubic boron nitride from ab initio calculation
journal, May 2017


Shock compression behavior of a mixture of cubic and hexagonal boron nitride
journal, May 2018

  • Hu, Xiaojun; Yang, Gang; Zhao, Bin
  • Journal of Applied Physics, Vol. 123, Issue 17
  • DOI: 10.1063/1.5023490

Simulations of dense atomic hydrogen in the Wigner crystal phase
journal, September 2006

  • Militzer, Burkhard; Graham, Rebekah L.
  • Journal of Physics and Chemistry of Solids, Vol. 67, Issue 9-10
  • DOI: 10.1016/j.jpcs.2006.05.015

Using neutrons to measure keV temperatures in highly compressed plastic at multi-Gbar pressures
journal, December 2016


Theoretical and experimental investigation of the equation of state of boron plasmas
journal, August 2018


Equation of state and shock compression of warm dense sodium—A first-principles study
journal, February 2017

  • Zhang, Shuai; Driver, Kevin P.; Soubiran, François
  • The Journal of Chemical Physics, Vol. 146, Issue 7
  • DOI: 10.1063/1.4976559

First-principles equation-of-state table of deuterium for inertial confinement fusion applications
journal, December 2011


Spectral Quadrature method for accurate O ( N ) electronic structure calculations of metals and insulators
journal, March 2016

  • Pratapa, Phanisri P.; Suryanarayana, Phanish; Pask, John E.
  • Computer Physics Communications, Vol. 200
  • DOI: 10.1016/j.cpc.2015.11.005

Electronic structure based on the local atomic environment for tight-binding bands
journal, October 1972

  • Haydock, R.; Heine, V.; Kelly, M. J.
  • Journal of Physics C: Solid State Physics, Vol. 5, Issue 20
  • DOI: 10.1088/0022-3719/5/20/004

Molecular Dynamics Study of Cubic Boron Nitride Nanoparticles: Decomposition with Phase Segregation during Melting
journal, November 2016