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

Author(s): Zhang, Shuai; Lazicki, Amy; Militzer, Burkhard; Yang, Lin H; Caspersen, Kyle; Gaffney, Jim A; DA¤ne, 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

[1]  J. Pouwelse,et al.  ConTrib: Universal and Decentralized Accounting in Shared-Resource Systems , 2020, DICG@Middleware.

[2]  O. D. Organizzazione,et al.  Modell , 2020, Werkzeuge für Ideen.

[3]  Guoping Xiong,et al.  Lattice thermal transport in superhard hexagonal diamond and wurtzite boron nitride: A comparative study with cubic diamond and cubic boron nitride , 2018, Carbon.

[4]  R. Piron,et al.  Equation of state of carbon in the warm dense matter regime from density-functional theory molecular dynamics , 2018, Physical Review E.

[5]  Gilbert W. Collins,et al.  A Review of Equation-of-State Models for Inertial Confinement Fusion Materials , 2018, High Energy Density Physics.

[6]  R W Falcone,et al.  Absolute Equation-of-State Measurement for Polystyrene from 25 to 60 Mbar Using a Spherically Converging Shock Wave. , 2018, Physical review letters.

[7]  Hui Chen,et al.  Development and modeling of a polar-direct-drive exploding pusher platform at the National Ignition Facility , 2018, Physics of Plasmas.

[8]  B. Militzer,et al.  Path integral Monte Carlo simulations of warm dense aluminum. , 2018, Physical review. E.

[9]  A. Ruzsinszky,et al.  From semilocal density functionals to random phase approximation renormalized perturbation theory: A methodological assessment of structural phase transitions , 2018, Physical Review B.

[10]  Gilbert W. Collins,et al.  Absolute Hugoniot measurements from a spherically convergent shock using x-ray radiography. , 2018, The Review of scientific instruments.

[11]  Y. Fei,et al.  Shock compression behavior of a mixture of cubic and hexagonal boron nitride , 2018 .

[12]  Ronggui Yang,et al.  Anisotropic thermal transport in bulk hexagonal boron nitride , 2018, Physical Review Materials.

[13]  Lin H. Yang,et al.  Theoretical and experimental investigation of the equation of state of boron plasmas. , 2018, Physical review. E.

[14]  Phanish Suryanarayana,et al.  Discrete discontinuous basis projection method for large-scale electronic structure calculations. , 2018, The Journal of chemical physics.

[15]  Dimitar Pashov,et al.  Effect of ladder diagrams on optical absorption spectra in a quasiparticle self-consistent GW framework , 2018, 1802.01856.

[16]  David A. Young,et al.  Assessing Density-Functional Theory for Equation-Of-State , 2018, Comput..

[17]  Hong-Xing Zhang,et al.  Theoretical study on hydrogen storage capacity of expanded h-BN systems , 2017 .

[18]  W. Liang,et al.  Electrical properties and applications of graphene, hexagonal boron nitride (h-BN), and graphene/h-BN heterostructures , 2017 .

[19]  Phanish Suryanarayana,et al.  SQDFT: Spectral Quadrature method for large-scale parallel O(N) Kohn-Sham calculations at high temperature , 2017, Comput. Phys. Commun..

[20]  B. Militzer,et al.  Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas. , 2017, The Journal of chemical physics.

[21]  B. Militzer,et al.  First-principles equation of state and shock compression predictions of warm dense hydrocarbons. , 2017, Physical review. E.

[22]  D. Hamann Erratum: Optimized norm-conserving Vanderbilt pseudopotentials [Phys. Rev. B 88, 085117 (2013)] , 2017 .

[23]  L. Chen,et al.  Mechanical and thermodynamic properties of cubic boron nitride from ab initio calculation , 2017 .

[24]  B. Militzer,et al.  First-principles simulations of warm dense lithium fluoride. , 2017, Physical Review E.

[25]  Phanish Suryanarayana On nearsightedness in metallic systems for O ( N ) Density Functional Theory calculations: A case study on aluminum , 2017, 1703.01722.

[26]  B. Militzer,et al.  Equation of state and shock compression of warm dense sodium-A first-principles study. , 2017, The Journal of chemical physics.

[27]  B. Militzer,et al.  Path integral Monte Carlo simulations of warm dense sodium , 2016 .

[28]  Gilbert W. Collins,et al.  Using neutrons to measure keV temperatures in highly compressed plastic at multi-Gbar pressures , 2016 .

[29]  K. Esfarjani,et al.  Molecular Dynamics Study of Cubic Boron Nitride Nanoparticles: Decomposition with Phase Segregation during Melting. , 2016, ACS nano.

[30]  J. Kress,et al.  First-principles prediction of the softening of the silicon shock Hugoniot curve , 2016, 1608.07517.

[31]  Phanish Suryanarayana,et al.  Spectral Quadrature method for accurate O(N) electronic structure calculations of metals and insulators , 2016, Comput. Phys. Commun..

[32]  G. F. Ellsworth,et al.  Consolidation of cubic and hexagonal boron nitride composites , 2016 .

[33]  B. Militzer,et al.  First-principles equation of state calculations of warm dense nitrogen , 2016, 1601.05787.

[34]  B. Militzer,et al.  First-principles equation of state and electronic properties of warm dense oxygen. , 2015, The Journal of chemical physics.

[35]  Burkhard Militzer,et al.  Development of Path Integral Monte Carlo Simulations with Localized Nodal Surfaces for Second-Row Elements. , 2015, Physical review letters.

[36]  Gilbert W. Collins,et al.  Analysis of laser shock experiments on precompressed samples using a quartz reference and application to warm dense hydrogen and helium , 2015, 1510.03301.

[37]  R. Maezono,et al.  QMC and phonon study of super-hard cubic boron carbon nitride , 2015 .

[38]  C. Shu,et al.  Predicting crystal structures and physical properties of novel superhard p-BN under pressure via first-principles investigation , 2015 .

[39]  Burkhard Militzer,et al.  First-principles simulations and shock Hugoniot calculations of warm dense neon , 2014 .

[40]  Shiwei Zhang,et al.  Quantum Monte Carlo Calculations in Solids with Downfolded Hamiltonians. , 2014, Physical review letters.

[41]  J. Colvin,et al.  Extreme Physics: Properties and Behavior of Matter at Extreme Conditions , 2013 .

[42]  J. Nilsen,et al.  Thomson scattering from a three-component plasma. , 2013, Physical review. E, Statistical, nonlinear, and soft matter physics.

[43]  M. Desjarlais,et al.  Adiabatic release measurements inα-quartz between 300 and 1200 GPa: Characterization ofα-quartz as a shock standard in the multimegabar regime , 2013 .

[44]  Roger W. Falcone,et al.  Shock Hugoniot measurements of CH at Gbar pressures at the NIF , 2013 .

[45]  B. Militzer,et al.  A multiphase equation of state for carbon addressing high pressures and temperatures , 2013, 1311.4577.

[46]  Jie Zheng,et al.  Characteristics of plate-like and color-zoning cubic boron nitride crystals , 2013 .

[47]  Phanish Suryanarayana,et al.  On spectral quadrature for linear-scaling Density Functional Theory , 2013 .

[48]  D. Hamann Optimized norm-conserving Vanderbilt pseudopotentials , 2013, 1306.4707.

[49]  G. Su,et al.  New boron nitride structures B4N4: a first-principles random searching application , 2013, Journal of physics. Condensed matter : an Institute of Physics journal.

[50]  V. Levitas,et al.  Shear-induced phase transition of nanocrystalline hexagonal boron nitride to wurtzitic structure at room temperature and lower pressure , 2012, Proceedings of the National Academy of Sciences.

[51]  M. Mezouar,et al.  Effect of nanostructuration on compressibility of cubic BN , 2012, Journal of Superhard Materials.

[52]  Y. Le Godec,et al.  Creation of Nanostuctures by Extreme Conditions: High‐Pressure Synthesis of Ultrahard Nanocrystalline Cubic Boron Nitride , 2012, Advanced materials.

[53]  Michele Benzi,et al.  Decay Properties of Spectral Projectors with Applications to Electronic Structure , 2012, SIAM Rev..

[54]  B. Militzer,et al.  All-electron path integral Monte Carlo simulations of warm dense matter: application to water and carbon plasmas. , 2012, Physical review letters.

[55]  Miguel A. L. Marques,et al.  Libxc: A library of exchange and correlation functionals for density functional theory , 2012, Comput. Phys. Commun..

[56]  N. Koker Melting of cubic boron nitride at extreme pressures. , 2012 .

[57]  S. Skupsky,et al.  First-principles equation-of-state table of deuterium for inertial confinement fusion applications , 2011, 1110.0001.

[58]  M. Gruning,et al.  Real-time approach to the optical properties of solids and nanostructures: Time-dependent Bethe-Salpeter equation , 2011, 1109.2424.

[59]  D. Bowler,et al.  methods in electronic structure calculations , 2011, Reports on progress in physics. Physical Society.

[60]  Y. Saad,et al.  Numerical Methods for Large Eigenvalue Problems , 2011 .

[61]  A. Alam,et al.  Multi-center electronic structure calculations for plasma equation of state , 2010 .

[62]  J. Bass,et al.  Elasticity of cubic boron nitride under ambient conditions , 2010 .

[63]  N. Meskini,et al.  Ab initio study of the structural, elastic, vibrational and thermodynamic properties of the hexagonal boron nitride: Performance of LDA and GGA , 2010 .

[64]  B. Militzer,et al.  Strong coupling and degeneracy effects in inertial confinement fusion implosions. , 2010, Physical review letters.

[65]  R J Needs,et al.  Fundamental high-pressure calibration from all-electron quantum Monte Carlo calculations. , 2010, Physical review letters.

[66]  J. X. Sun,et al.  Thermodynamic properties of cubic boron nitride based on an analytic mean field approach , 2009 .

[67]  T. Taniguchi,et al.  Shock compression of cubic boron nitride , 2009 .

[68]  Hui Xu,et al.  High-pressure lattice dynamics and thermodynamic properties of zinc-blende BN from first-principles calculation , 2009 .

[69]  Burkhard Militzer,et al.  Computation of the high temperature Coulomb density matrix in periodic boundary conditions , 2009, Comput. Phys. Commun..

[70]  H. Saitoh,et al.  Equation of state of hexagonal boron nitride , 2008 .

[71]  R. Q. Hood,et al.  Large-scale quantum mechanical simulations of high-Z metals , 2007 .

[72]  J. K. Dewhurst,et al.  Thermal equation of state of cubic boron nitride: Implications for a high-temperature pressure scale , 2007 .

[73]  A. Dewaele,et al.  Equation of state of cubic boron nitride at high pressures and temperatures , 2007, cond-mat/0702656.

[74]  Stephanie B. Hansen,et al.  Equation of state, occupation probabilities and conductivities in the average atom Purgatorio code , 2006 .

[75]  B. Militzer First principles calculations of shock compressed fluid helium. , 2006, Physical review letters.

[76]  J. B. Adams,et al.  Structural properties of hexagonal boron nitride , 2006 .

[77]  B. Militzer,et al.  Simulations of dense atomic hydrogen in the Wigner crystal phase , 2005, cond-mat/0506463.

[78]  Sonnad,et al.  Purgatorio—a new implementation of the Inferno algorithm , 2005 .

[79]  W. Kohn,et al.  Nearsightedness of electronic matter. , 2005, Proceedings of the National Academy of Sciences of the United States of America.

[80]  B. Militzer Hydrogen–Helium Mixtures at High Pressure , 2004, cond-mat/0411458.

[81]  David K. Bradley,et al.  Line-imaging velocimeter for shock diagnostics at the OMEGA laser facility , 2004 .

[82]  J. Hashemi,et al.  Strain-induced disorder and phase transformation in hexagonal boron nitride under quasi-homogeneous pressure: In situ X-ray study in a rotational diamond anvil cell , 2004 .

[83]  D. Wallace,et al.  Statistical Physics of Crystals and Liquids: A Guide to Highly Accurate Equations of State , 2003 .

[84]  V. Turkevich Phase diagrams and synthesis of cubic boron nitride , 2002 .

[85]  J. Kress,et al.  Calculation of a deuterium double shock Hugoniot from ab initio simulations. , 2001, Physical review letters.

[86]  B. Militzer,et al.  Path integral Monte Carlo simulation of the low-density hydrogen plasma. , 2001, Physical review. E, Statistical, nonlinear, and soft matter physics.

[87]  A. Kurdyumov,et al.  Mechanisms of martensitic transformations in boron nitride and conditions of their development , 2000 .

[88]  B. Militzer,et al.  Path integral monte carlo calculation of the deuterium hugoniot , 2000, Physical review letters.

[89]  B. Militzer,et al.  Characterization of the State of Hydrogen at High Temperature and Density , 1999, physics/9910010.

[90]  S. Goedecker Linear scaling electronic structure methods , 1999 .

[91]  Gorachand Ghosh,et al.  Dispersion-equation coefficients for the refractive index and birefringence of calcite and quartz crystals , 1999 .

[92]  W. Holzapfel,et al.  Refined phase diagram of boron nitride , 1999 .

[93]  Sohrab Ismail-Beigi,et al.  LOCALITY OF THE DENSITY MATRIX IN METALS, SEMICONDUCTORS, AND INSULATORS , 1999 .

[94]  M. Kunz,et al.  Equation of state of wurtzitic boron nitride to 66 GPa , 1998 .

[95]  S. Goedecker DECAY PROPERTIES OF THE FINITE-TEMPERATURE DENSITY MATRIX IN METALS , 1998, cond-mat/9804013.

[96]  D. Young,et al.  VALIDATION OF THE ACTIVITY EXPANSION METHOD WITH ULTRAHIGH PRESSURE SHOCK EQUATIONS OF STATE , 1997 .

[97]  T. Taniguchi,et al.  Effect of nonhydrostaticity on the pressure induced phase transformation of rhombohedral boron nitride , 1997 .

[98]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[99]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[100]  Ceperley,et al.  Molecular dissociation in hot, dense hydrogen. , 1996, Physical review letters.

[101]  G. Will,et al.  Isothermal compression of hexagonal graphite-like boron nitride up to 12 GPa , 1995 .

[102]  David A. Young,et al.  A new global equation of state model for hot, dense matter , 1995 .

[103]  David M. Ceperley,et al.  An optimized method for treating long-range potentials , 1995 .

[104]  Ceperley,et al.  Equation of state of the hydrogen plasma by path integral Monte Carlo simulation. , 1994, Physical review letters.

[105]  M. Teter,et al.  Tight-binding electronic-structure calculations and tight-binding molecular dynamics with localized orbitals. , 1994, Physical review. B, Condensed matter.

[106]  R. Riedel Novel Ultrahard Materials , 1994 .

[107]  Blöchl,et al.  Improved tetrahedron method for Brillouin-zone integrations. , 1994, Physical review. B, Condensed matter.

[108]  Colombo,et al.  Efficient linear scaling algorithm for tight-binding molecular dynamics. , 1994, Physical review letters.

[109]  F. Rogers,et al.  Astrophysical Opacity , 1994, Science.

[110]  G. Zimmerman,et al.  A new quotidian equation of state (QEOS) for hot dense matter , 1988 .

[111]  F. J. Pinski,et al.  Self‐consistent electronic structure of disordered Fe0.65Ni0.35 , 1985 .

[112]  Hoover,et al.  Canonical dynamics: Equilibrium phase-space distributions. , 1985, Physical review. A, General physics.

[113]  D. Ceperley,et al.  Simulation of quantum many-body systems by path-integral methods , 1984 .

[114]  S. Nosé A unified formulation of the constant temperature molecular dynamics methods , 1984 .

[115]  F. Rogers Equation of state of dense, partially degenerate, reacting plasmas , 1981 .

[116]  A. Zunger,et al.  Self-interaction correction to density-functional approximations for many-electron systems , 1981 .

[117]  S. H. Vosko,et al.  Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis , 1980 .

[118]  H. Monkhorst,et al.  SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS , 1976 .

[119]  F. Rogers Statistical mechanics of Coulomb gases of arbitrary charge , 1974 .

[120]  H. Dewitt,et al.  Statistical Mechanics of Reacting Coulomb Gases , 1973 .

[121]  V. Heine,et al.  Electronic structure based on the local atomic environment for tight-binding bands. II , 1972 .

[122]  Lars Hedin,et al.  Explicit local exchange-correlation potentials , 1971 .

[123]  N. L. Coleburn,et al.  Irreversible Transformation of Hexagonal Boron Nitride by Shock Compression , 1968 .

[124]  P. Gielisse,et al.  Lattice Infrared Spectra of Boron Nitride and Boron Monophosphide , 1967 .

[125]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[126]  P. Hohenberg,et al.  Inhomogeneous Electron Gas , 1964 .

[127]  H. Trotter On the product of semi-groups of operators , 1959 .

[128]  N. Metropolis,et al.  Equations of State of Elements Based on the Generalized Fermi-Thomas Theory , 1949 .

[129]  Louis G. Birta,et al.  Modelling and Simulation , 2013, Simulation Foundations, Methods and Applications.

[130]  N. de Koker,et al.  Melting of cubic boron nitride at extreme pressures , 2012, Journal of physics. Condensed matter : an Institute of Physics journal.

[131]  Beaver Court,et al.  High Energy Density , 1992 .

[132]  R. Jeanloz,et al.  Experimental and theoretical equation of state of cubic boron nitride , 1989, Nature.

[133]  C. Brooks Computer simulation of liquids , 1989 .

[134]  F. Rogers Formation of composites in equilibrium plasmas , 1979 .

[135]  Harry G. Drickamer,et al.  Effect of High Pressure on the Lattice Parameters of Diamond, Graphite, and Hexagonal Boron Nitride , 1966 .