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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
+ Show Author Affiliations
  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 Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Fusion Energy Sciences (FES); 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.
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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. https://doi.org/10.1103/PhysRevB.99.165103
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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. https://doi.org/10.1103/PhysRevB.99.165103. https://www.osti.gov/servlets/purl/1506101.
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@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 = {Wed Apr 03 00:00:00 EDT 2019},
month = {Wed Apr 03 00:00:00 EDT 2019}
}
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https://doi.org/10.1103/PhysRevB.99.165103
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