Development of a Multiphase Beryllium Equation of State and Physics-based Variations

Wu, Christine J.; Myint, Philip C.; Pask, John E.; Prisbrey, Carrie J.; Correa, Alfredo A.; Suryanarayana, Phanish; Varley, Joel B.

doi:10.1021/acs.jpca.0c09809

Development of a Multiphase Beryllium Equation of State and Physics-based Variations

Journal Article · Mon Feb 15 00:00:00 EST 2021 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.0c09809· OSTI ID:1765894

^[1]; ^[1]; Pask, John E. ^[1]; Prisbrey, Carrie J. ^[1]; Correa, Alfredo A. ^[1]; Suryanarayana, Phanish ^[2]; ^[1]

Lawrence Livermore National Laboratory, Livermore, California 94588, United States
College of Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States

Not Available

View Journal Article

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:: 1765894

Alternate ID(s):: OSTI ID: 1811774
OSTI ID: 1767959

Report Number(s):: LLNL-JRNL--819125

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 7 Vol. 125; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (75)

A fast Legendre transform algorithm and applications to the adhesion model Noullez, A.; Vergassola, M. Journal of Scientific Computing, Vol. 9, Issue 3 https://doi.org/10.1007/BF01575032	journal	September 1994
The structure of beryllium, with particular reference to temperatures above 1200°C Martin, A. J.; Moore, A. Journal of the Less Common Metals, Vol. 1, Issue 2 https://doi.org/10.1016/0022-5088(59)90045-1	journal	April 1959
Phase relations and structures of solids at high pressures Pistorius, Carl W. F. T. Progress in Solid State Chemistry, Vol. 11 https://doi.org/10.1016/0079-6786(76)90012-1	journal	January 1976
The Equation of State of Solids from Shock Wave Studies McQueen, R. G.; Marsh, S. P.; Taylor, J. W. High-Velocity Impact Phenomena https://doi.org/10.1016/B978-0-12-408950-1.50012-4	book	January 1970
Spectral Quadrature method for accurate O ( N ) electronic structure calculations of metals and insulators Pratapa, Phanisri P.; Suryanarayana, Phanish; Pask, John E. Computer Physics Communications, Vol. 200 https://doi.org/10.1016/j.cpc.2015.11.005	journal	March 2016
SQDFT: Spectral Quadrature method for large-scale parallel O ( N ) Kohn–Sham calculations at high temperature Suryanarayana, Phanish; Pratapa, Phanisri P.; Sharma, Abhiraj Computer Physics Communications, Vol. 224 https://doi.org/10.1016/j.cpc.2017.12.003	journal	March 2018
On spectral quadrature for linear-scaling Density Functional Theory Suryanarayana, Phanish Chemical Physics Letters, Vol. 584 https://doi.org/10.1016/j.cplett.2013.08.035	journal	October 2013
On nearsightedness in metallic systems for O ( N ) Density Functional Theory calculations: A case study on aluminum Suryanarayana, Phanish Chemical Physics Letters, Vol. 679 https://doi.org/10.1016/j.cplett.2017.04.095	journal	July 2017
Local basis function representations of thermodynamic surfaces: Water at high pressure and temperature as an example Brown, J. Michael Fluid Phase Equilibria, Vol. 463 https://doi.org/10.1016/j.fluid.2018.02.001	journal	May 2018
Equation of state, occupation probabilities and conductivities in the average atom Purgatorio code Sterne, P. A.; Hansen, S. B.; Wilson, B. G. High Energy Density Physics, Vol. 3, Issue 1-2 https://doi.org/10.1016/j.hedp.2007.02.037	journal	May 2007
Purgatorio—a new implementation of the Inferno algorithm Wilson, B.; Sonnad, V.; Sterne, P. Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 99, Issue 1-3 https://doi.org/10.1016/j.jqsrt.2005.05.053	journal	May 2006
The Oxidation of Beryllium at High Temperatures ¹ Cubicciotti, Daniel Journal of the American Chemical Society, Vol. 72, Issue 5 https://doi.org/10.1021/ja01161a057	journal	May 1950
Toroidal diamond anvil cell for detailed measurements under extreme static pressures Dewaele, Agnès; Loubeyre, Paul; Occelli, Florent Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-05294-2	journal	July 2018
Algorithms and novel applications based on the isokinetic ensemble. II. Ab initio molecular dynamics Minary, Peter; Martyna, Glenn J.; Tuckerman, Mark E. The Journal of Chemical Physics, Vol. 118, Issue 6 https://doi.org/10.1063/1.1534583	journal	January 2003
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Beryllium’s monocrystal and polycrystal elastic constants Migliori, Albert; Ledbetter, Hassel; Thoma, D. J. Journal of Applied Physics, Vol. 95, Issue 5 https://doi.org/10.1063/1.1644633	journal	March 2004
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
The AM05 density functional applied to solids Mattsson, Ann E.; Armiento, Rickard; Paier, Joachim The Journal of Chemical Physics, Vol. 128, Issue 8 https://doi.org/10.1063/1.2835596	journal	February 2008
The α-β transition in McMahan, A. K. AIP Conference Proceeding Volume 78 https://doi.org/10.1063/1.33336	conference	January 1982
Elastic moduli of beryllium versus temperature: Experimental data updating Nadal, Marie-Hélène; Bourgeois, Ludivine Journal of Applied Physics, Vol. 108, Issue 3 https://doi.org/10.1063/1.3455859	journal	August 2010
Point design targets, specifications, and requirements for the 2010 ignition campaign on the National Ignition Facility Haan, S. W.; Lindl, J. D.; Callahan, D. A. Physics of Plasmas, Vol. 18, Issue 5 https://doi.org/10.1063/1.3592169	journal	May 2011
A new global equation of state model for hot, dense matter Young, David A.; Corey, Ellen M. Journal of Applied Physics, Vol. 78, Issue 6 https://doi.org/10.1063/1.359955	journal	September 1995
Equation of state of beryllium at shock pressures of 0.4–1.1 TPa (4–11 Mbar) Nellis, W. J.; Moriarty, J. A.; Mitchell, A. C. Journal of Applied Physics, Vol. 82, Issue 5 https://doi.org/10.1063/1.366029	journal	September 1997
Megaamps, megagauss, and megabars: Using the Sandia Z Machine to perform extreme material dynamics experiments Knudson, M. D. AIP Conference Proceedings, Vol. 1426, Issue 1, Article No. 35 https://doi.org/10.1063/1.3686216	conference	January 2012
Ab initio calculation of lattice dynamics and thermodynamic properties of beryllium Luo, Fen; Cai, Ling-Cang; Chen, Xiang-Rong Journal of Applied Physics, Vol. 111, Issue 5 https://doi.org/10.1063/1.3688344	journal	March 2012
First-principle investigations of structural stability of beryllium under high pressure Hao, Aimin; Zhu, Yan Journal of Applied Physics, Vol. 112, Issue 2 https://doi.org/10.1063/1.4739615	journal	July 2012
First-principles equation-of-state table of beryllium based on density-functional theory calculations Ding, Y. H. Physics of Plasmas, Vol. 24, Issue 6 https://doi.org/10.1063/1.4984780	journal	June 2017
Equation of state for a chemically dissociative, polyatomic system: Carbon dioxide Wu, Christine J.; Young, David A.; Sterne, Philip A. The Journal of Chemical Physics, Vol. 151, Issue 22 https://doi.org/10.1063/1.5128127	journal	December 2019
A new quotidian equation of state (QEOS) for hot dense matter More, R. M.; Warren, K. H.; Young, D. A. Physics of Fluids, Vol. 31, Issue 10 https://doi.org/10.1063/1.866963	journal	January 1988
Development of the indirect‐drive approach to inertial confinement fusion and the target physics basis for ignition and gain Lindl, John Physics of Plasmas, Vol. 2, Issue 11 https://doi.org/10.1063/1.871025	journal	November 1995
Real-space formulation of the stress tensor for O(N) density functional theory: Application to high temperature calculations Sharma, Abhiraj; Hamel, Sebastien; Bethkenhagen, Mandy The Journal of Chemical Physics, Vol. 153, Issue 3 https://doi.org/10.1063/5.0016783	journal	July 2020
Development of uncertainty-aware equation-of-state models: Application to copper Ali, S. J.; Swift, D. C.; Wu, C. J. Journal of Applied Physics, Vol. 128, Issue 18 https://doi.org/10.1063/5.0029723	journal	November 2020
Temperature- and pressure-induced crystal phase transitions in Be Lam, P. K.; Chou, M. Y.; Cohen, M. L. Journal of Physics C: Solid State Physics, Vol. 17, Issue 12 https://doi.org/10.1088/0022-3719/17/12/006	journal	April 1984
Electronic structure based on the local atomic environment for tight-binding bands Haydock, R.; Heine, V.; Kelly, M. J. Journal of Physics C: Solid State Physics, Vol. 5, Issue 20 https://doi.org/10.1088/0022-3719/5/20/004	journal	October 1972
Isothermal compression and phase transition in beryllium to 28.3 GPa Ming, L. C.; Manghnani, M. H. Journal of Physics F: Metal Physics, Vol. 14, Issue 1 https://doi.org/10.1088/0305-4608/14/1/001	journal	January 1984
On the high-pressure phase transition in beryllium metal Vijayakumar, V.; Godwal, B. K.; Vohra, Y. K. Journal of Physics F: Metal Physics, Vol. 14, Issue 5 https://doi.org/10.1088/0305-4608/14/5/002	journal	May 1984
Universal features of the equation of state of solids Vinet, P.; Rose, J. H.; Ferrante, J. Journal of Physics: Condensed Matter, Vol. 1, Issue 11 https://doi.org/10.1088/0953-8984/1/11/002	journal	March 1989
On the relative stability of orthorhombic and hcp phases of beryllium at high pressures Palanivel, B.; Rao, R. S.; Godwal, B. K. Journal of Physics: Condensed Matter, Vol. 12, Issue 41 https://doi.org/10.1088/0953-8984/12/41/309	journal	September 2000
Dynamics of monatomic liquids Chisolm, Eric D.; Wallace, Duane C. Journal of Physics: Condensed Matter, Vol. 13, Issue 37 https://doi.org/10.1088/0953-8984/13/37/201	journal	August 2001
X-ray diffraction study of Be to megabar pressure Nakano, Kazutaka; Akahama, Yuichi; Kawamura, Haruki Journal of Physics: Condensed Matter, Vol. 14, Issue 44 https://doi.org/10.1088/0953-8984/14/44/334	journal	October 2002
Chemical accuracy for the van der Waals density functional Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Journal of Physics: Condensed Matter, Vol. 22, Issue 2 https://doi.org/10.1088/0953-8984/22/2/022201	journal	December 2009
Shock-Wave Compressions of Twenty-Seven Metals. Equations of State of Metals Walsh, John M.; Rice, Melvin H.; McQueen, Robert G. Physical Review, Vol. 108, Issue 2 https://doi.org/10.1103/PhysRev.108.196	journal	October 1957
Shock compression measurements at 1 to 7 TPa Ragan, Charles E. Physical Review A, Vol. 25, Issue 6 https://doi.org/10.1103/PhysRevA.25.3360	journal	June 1982
Sound velocity, shear modulus, and shock melting of beryllium along the Hugoniot McCoy, Chad A.; Knudson, Marcus D.; Desjarlais, Michael P. Physical Review B, Vol. 100, Issue 5 https://doi.org/10.1103/PhysRevB.100.054107	journal	August 2019
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
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Electronic structure of matter at high compression: Isostructural transitions and approach of the Fermi-gas limit Meyer-ter-Vehn, J.; Zittel, W. Physical Review B, Vol. 37, Issue 15 https://doi.org/10.1103/PhysRevB.37.8674	journal	May 1988
Accurate and simple analytic representation of the electron-gas correlation energy Perdew, John P.; Wang, Yue Physical Review B, Vol. 45, Issue 23, p. 13244-13249 https://doi.org/10.1103/PhysRevB.45.13244	journal	June 1992
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Hammer, B.; Hansen, L. B.; Nørskov, J. K. Physical Review B, Vol. 59, Issue 11 https://doi.org/10.1103/PhysRevB.59.7413	journal	March 1999
Structural and electrical properties of beryllium metal to 66 GPa studied using designer diamond anvils Velisavljevic, Nenad; Chesnut, Gary N.; Vohra, Yogesh K. Physical Review B, Vol. 65, Issue 17 https://doi.org/10.1103/PhysRevB.65.172107	journal	May 2002
Functional designed to include surface effects in self-consistent density functional theory Armiento, R.; Mattsson, A. E. Physical Review B, Vol. 72, Issue 8 https://doi.org/10.1103/PhysRevB.72.085108	journal	August 2005
X-ray diffraction and Raman studies of beryllium: Static and elastic properties at high pressures Evans, W. J.; Lipp, M. J.; Cynn, H. Physical Review B, Vol. 72, Issue 9 https://doi.org/10.1103/PhysRevB.72.094113	journal	September 2005
Modified mean-field potential approach to thermodynamic properties of a low-symmetry crystal: Beryllium as a prototype Song, Hai-Feng; Liu, Hai-Feng Physical Review B, Vol. 75, Issue 24 https://doi.org/10.1103/PhysRevB.75.245126	journal	June 2007
Calculations of high-pressure properties of beryllium: Construction of a multiphase equation of state Benedict, Lorin X.; Ogitsu, Tadashi; Trave, Andrea Physical Review B, Vol. 79, Issue 6 https://doi.org/10.1103/PhysRevB.79.064106	journal	February 2009
Implementing and testing the AM05 spin density functional Mattsson, Ann E.; Armiento, Rickard Physical Review B, Vol. 79, Issue 15 https://doi.org/10.1103/PhysRevB.79.155101	journal	April 2009
Higher-accuracy van der Waals density functional Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu Physical Review B, Vol. 82, Issue 8 https://doi.org/10.1103/PhysRevB.82.081101	journal	August 2010
Multiphase equation of state and elastic moduli of solid beryllium from first principles Robert, G.; Legrand, P.; Bernard, S. Physical Review B, Vol. 82, Issue 10 https://doi.org/10.1103/PhysRevB.82.104118	journal	September 2010
High-pressure–temperature phase diagram and the equation of state of beryllium Lazicki, Amy; Dewaele, Agnès; Loubeyre, Paul Physical Review B, Vol. 86, Issue 17 https://doi.org/10.1103/PhysRevB.86.174118	journal	November 2012
Optimized norm-conserving Vanderbilt pseudopotentials Hamann, D. R. Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevB.88.085117	journal	August 2013
Multiphase equation of state for carbon addressing high pressures and temperatures Benedict, Lorin X.; Driver, Kevin P.; Hamel, Sebastien Physical Review B, Vol. 89, Issue 22 https://doi.org/10.1103/PhysRevB.89.224109	journal	June 2014
Equation of state of boron nitride combining computation, modeling, and experiment Zhang, Shuai; Lazicki, Amy; Militzer, Burkhard Physical Review B, Vol. 99, Issue 16 https://doi.org/10.1103/PhysRevB.99.165103	journal	April 2019
Statistical mechanics model for the transit free energy of monatomic liquids Wallace, Duane C.; Chisolm, Eric D.; Bock, N. Physical Review E, Vol. 81, Issue 4 https://doi.org/10.1103/PhysRevE.81.041201	journal	April 2010
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Premelting hcp to bcc Transition in Beryllium Lu, Y.; Sun, T.; Zhang, Ping Physical Review Letters, Vol. 118, Issue 14 https://doi.org/10.1103/PhysRevLett.118.145702	journal	April 2017
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
Efficient Linear Scaling Algorithm for Tight-Binding Molecular Dynamics Goedecker, S.; Colombo, L. Physical Review Letters, Vol. 73, Issue 1 https://doi.org/10.1103/PhysRevLett.73.122	journal	July 1994
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Absolute Equation-of-State Data in the 10–40 Mbar (1–4 TPa) Regime Cauble, R.; Perry, T. S.; Bach, D. R. Physical Review Letters, Vol. 80, Issue 6 https://doi.org/10.1103/PhysRevLett.80.1248	journal	February 1998
Comment on “Generalized Gradient Approximation Made Simple” Zhang, Yingkai; Yang, Weitao Physical Review Letters, Vol. 80, Issue 4 https://doi.org/10.1103/PhysRevLett.80.890	journal	January 1998
High pressure melt curve of iron from atom-in-jellium calculations Swift, Damian C.; Lockard, Thomas; Smith, Raymond F. Physical Review Research, Vol. 2, Issue 2 https://doi.org/10.1103/PhysRevResearch.2.023034	journal	April 2020
Fast Legendre–Fenchel Transform and Applications to Hamilton–Jacobi Equations and Conservation Laws Corrias, Lucilla SIAM Journal on Numerical Analysis, Vol. 33, Issue 4 https://doi.org/10.1137/S0036142993260208	journal	August 1996
Phase Diagrams of the Elements Young, David A. https://doi.org/10.1525/9780520911482	book	December 1991
The LEOS Interpolation Package Fritsch, F. N. https://doi.org/10.2172/15005830	report	March 2003
Equations of state for Be, Ni, W, and Au. Kerley, Gerald Irwin https://doi.org/10.2172/918304	report	October 2003
Local-Basis-Function Equation of State for Ice VII–X to 450 GPa at 300 K Brown, J. Michael; Journaux, Baptiste Minerals, Vol. 10, Issue 2 https://doi.org/10.3390/min10020092	journal	January 2020

Similar Records

Wide-ranged multiphase equation of state for iron and model variations addressing uncertainties in high-pressure melting

Journal Article · Thu Jul 06 20:00:00 EDT 2023 · Physical Review. B · OSTI ID:1988667

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Free energy
Ions
Liquids
Phase transitions
Theoretical models
condensed matter physics

Development of a Multiphase Beryllium Equation of State and Physics-based Variations

Citation Formats

References (75)

Similar Records

Related Subjects