QMC and phonon study of super-hard cubic boron carbon nitride

Atambo, Michael O; Makau, Nicholas; Amolo, George

doi:10.1088/2053-1591/2/10/105902

Cited by 5 publications

(1 citation statement)

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“…The phase transformation of rhombohedral BN (r-BN) was found to be dependent on the pressure transmitting medium 12 , and the transition of h-BN into a wurtzite phase (w-BN) under plastic shear may be dramatically different from that under hydrostatic pressures 32,33 . A large number of calculations using density functional theory (DFT) 34,35 , and quantum Monte Carlo (QMC) simulations 15,36,37 have been performed on c-BN. Assisted by vibrational corrections, QMC results 15 successfully reproduce the volume changes and Raman frequency shifts measured by static high-pressure experiments.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2019

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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 10 6 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/cm 3 , higher than the Thomas-Fermi predictions by about 5%. In addition, we construct new 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. (LLNL-JRNL-767019-DRAFT)

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