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

Wang, Huan-You; Xu, Hui; Xian-chun, Wang; Jiang, Chunzhi

doi:10.1016/j.physleta.2009.04.030

Cited by 15 publications

(5 citation statements)

References 21 publications

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“…It has also been demonstrated that the density and me-chanical properties of BN can be tuned by constructing a mixture of its cubic and hexagonal phases. 7 There have been extensive theoretical and experimental studies on the structure 8,9 , stability [10][11][12] , EOS [13][14][15][16][17][18] , melting and phase diagram [19][20][21][22] , and mechanical [23][24][25] , optical 26,27 , thermodynamic 14,25,28,29 , and transport 30,31 properties of BN and its polymorphs. 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 .…”

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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Section: Introductionmentioning

confidence: 99%

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

et al. 2019

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“…To the best of our knowledge, although pressure is an important parameter for tuning physical properties [13][14][15], there is a lack of work on the elastic and thermodynamic properties of anti-fluorite-type Mg 2 Sn under hydrostatic pressure. In this paper, we present a systematic investigation of structural, electronic and thermodynamic properties of Mg 2 Sn in anti-fluorite structure under hydrostatic pressure in the frame of density functional theory (DFT) within the generalized gradient approximation (GGA) and the local density approximation (LDA).…”

Section: Introductionmentioning

confidence: 99%

Predictions of the structural, electronic and thermodynamic properties of the anti-fluorite-type Mg₂Sn under pressure from first principles

Liu

et al. 2013

Phys. Scr.

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Using first-principles calculations based on density functional theory, the structural, electronic and thermodynamic properties of Mg2Sn in anti-fluorite structure under hydrostatic pressure are investigated. Our results for the equilibrium structural parameters are consistent with the previous experimental and theoretical data. The dependences of elastic constants, polycrystalline elastic moduli, Poisson's ratio and the anisotropy factor on pressure have been investigated. It is found that pressure has a significant effect on elastic properties due to variations in interatomic distances. In addition, the variations in density of states with applied pressure are determined to reveal the bonding characteristics. Finally, the dependences of bulk modulus and thermodynamic properties of Mg2Sn on pressure and temperature are investigated with the quasi-harmonic Debye model, and the results of thermodynamic properties are consistent with the experimental report.

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“…Gallium nitride (GaN), aluminum nitride (AlN) and related materials are of considerable current interest because of their applications in light emitting devices operating in the visible and deep ultraviolet (UV) spectral regions [27]. Boron nitride (BN) is a very good choice for protective coatings due to its hardness, high melting point and large bulk modulus for the cubic variety [8]. BN, on the other hand, has features of high thermal conductivity suitable for applications in electronic devices [9].…”

Section: Introductionmentioning

confidence: 99%

First-Principles Investigation of Structural and Electronic Properties of the B_xGa_1-xN, B_xAl_1-xN, Al_xGa_1-xN and B_xAl_yGa_1-x-yN Compounds

Djoudi

Lachebi²,

Merabet³

et al. 2012

Acta Phys. Pol. A

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The structural and electronic properties of the BxGa1−xN, BxAl1−xN, AlxGa1−xN and BxAlyGa1−x−yN compounds were studied using the full-potential linearized augmented plane wave method, within the generalized gradient approximation. We have compared the Al and B compositions dependence on the ground state properties: lattice parameters, bulk moduli and their pressure derivative, and band gap energies. The lattice parameters are found to change linearly for AlxGa1−xN, exhibit a downward bowing for both BxAl1−xN and BxGa1−xN, and has a very small deviation when Al is added and a large deviation when B is incorporated for BxAlyGa1−x−yN. The calculated band gap variation for the ternaries shows that the BxGa1−xN has a phase transition from direct-gap to indirect-gap for high boron contents (x > 0.75). As for BxAl1−xN, a direct-gap is found in the boron content range 0.07 < x < 0.83. For AlxGa1−xN and BxAlyGa1−x−yN compounds, they have been found to be direct-gap materials. The results show that the BxGa1−xN, BxAl1−xN, AlxGa1−xN and BxAlyGa1−x−yN materials may well be useful for optoelectronic applications.

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

Cited by 15 publications

References 21 publications

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

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

Predictions of the structural, electronic and thermodynamic properties of the anti-fluorite-type Mg₂Sn under pressure from first principles

First-Principles Investigation of Structural and Electronic Properties of the B_xGa_1-xN, B_xAl_1-xN, Al_xGa_1-xN and B_xAl_yGa_1-x-yN Compounds

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

Cited by 15 publications

References 21 publications

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

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

Predictions of the structural, electronic and thermodynamic properties of the anti-fluorite-type Mg2Sn under pressure from first principles

First-Principles Investigation of Structural and Electronic Properties of the BxGa1-xN, BxAl1-xN, AlxGa1-xN and BxAlyGa1-x-yN Compounds

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Product

Resources

About

Predictions of the structural, electronic and thermodynamic properties of the anti-fluorite-type Mg₂Sn under pressure from first principles

First-Principles Investigation of Structural and Electronic Properties of the B_xGa_1-xN, B_xAl_1-xN, Al_xGa_1-xN and B_xAl_yGa_1-x-yN Compounds