Relative stability of cubic and different hexagonal forms of boron nitride

Mosuang, Thuto; Lowther, J. E.

doi:10.1016/s0022-3697(00)00254-7

Cited by 64 publications

(41 citation statements)

References 24 publications

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“…This result is supported by most density-functional theory (DFT) studies, [11][12][13][14][15][16] which found differences of 3.6 to 6.6 mHa per formula unit in favor of c-BN. There are, however, exceptions: Ahmed et al 17 recently estimated h-BN to be more stable than c-BN by about 6 and 25 mHa according to generalized gradient approximation (GGA) or local-density approximation (LDA) calculations, respectively, the same indication coming from a recent GGA study; 18 according to Janotti,19 the relative stability depends on the exchange-correlation functional employed, with LDA favoring c-BN and GGA favoring h-BN, by 5.5 mHa; finally, according to Xu's orthogonal linear combination of atomic orbitals LDA calculations, h-BN is favored by 26 mHa.…”

Section: Introductionsupporting

confidence: 55%

Electron correlation decides the stability of cubic versus hexagonal boron nitride

et al. 2011

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Original Citation:Electron correlation decides the stability of cubic versus hexagonal boron nitride. Published version:DOI:10.1103/PhysRevB.83.035117 Terms of use:Open Access (Article begins on next page) Anyone can freely access the full text of works made available as "Open Access". Works made available under a Creative Commons license can be used according to the terms and conditions of said license. Use of all other works requires consent of the right holder (author or publisher) if not exempted from copyright protection by the applicable law. Periodic local Møller-Plesset second-order perturbation theory (MP2) is applied to investigate the structural and energetic properties of the cubic and hexagonal polymorphs of boron nitride. While the Hartree-Fock (HF) solution significantly underbinds both systems and energetically favors h-BN, the post-HF correlation treatment recovers the lacking amount of the interaction energy and reverts the sign of the relative stability between the two compounds. It provides the physically correct picture and predicts cohesive energies, lattice constants, bulk moduli, and the relative stability in good agreement with experiment. Density-functional theory (DFT) results, on the other hand, are inconclusive and exhibit a strong dependence on the chosen functional. The results of MP2 as well as DFT with an empirical dispersion correction indicate that the dispersion contribution to binding is essential not only for the layered polymorph, but also (and even more so) for the cubic one. Availability: This is the author's manuscript

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Section: Introductionsupporting

confidence: 55%

Electron correlation decides the stability of cubic versus hexagonal boron nitride

et al. 2011

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“…The h-BN crystal is predicted to be more stable than the c-BN one at zero pressure and kelvin, which agrees with previous studies. 5,[53][54][55] The DFT cohesive energy of the c-BN crystal is 1.27 kcal/ BN lower than that of the h-BN one, while the ReaxFF HBN describes that the h-BN crystal is 0.70 kcal/ BN more stable than the c-BN one. Both of the DFT ͑PW91 functional͒ and ReaxFF HBN indicate that the h-BN phase is calculated to be transformed into a c-BN crystal in the high compression region where the transition point is about 15 Å 3 / BN.…”

Section: F Bn Crystal Propertiesmentioning

confidence: 99%

The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFFHBN development

Han

Kang²,

Lee³

et al. 2005

The Journal of Chemical Physics

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We present a new reactive force field ReaxFF HBN derived to accurately model large molecular and condensed phase systems of H, B, and N atoms. ReaxFF HBN has been tested against quantum calculation data for B-H, B-B, and B-N bond dissociations and for H-B-H, B-N-B, and N-B-N bond angle strain energies of various molecular clusters. The accuracy of the developed ReaxFF HBN for B-N-H systems is also tested for ͑i͒ H-B and H-B bond energies as a function of out of plane in H-B͑NH 2 ͒ 3 and H -N͑BH 2 ͒ 3 , respectively, ͑ii͒ the reaction energy for the B 3 N 3 H 6 +H 2 → B 3 N 3 H 8 , and ͑iii͒ crystal properties such as lattice parameters and equations of states for the hexagonal type ͑h-BN͒ with a graphite structure and for the cubic type ͑c-BN͒ with a zinc-blende structure. For all these systems, ReaxFF HBN gives reliable results consistent with those from quantum calculations as it describes well bond breaking and formation in chemical processes and physical properties. Consequently, the molecular-dynamics simulation based on ReaxFF HBN is expected to give a good description of large systems ͑Ͼ2000 atoms even on the one-CPU machine͒ with hydrogen, boron, and nitrogen atoms.

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“…[1] In addition to diamond, these include other proposed carbon structures, [2,3] cubic boron nitride [4], carbonitrides, [5] and transition metal borides. [6,7] Over the past several years there has been considerable theoretical interest in tungsten nitride systems.…”

Section: Introductionmentioning

confidence: 99%

Finding the stable structures ofN1−xWxwith anab initiohigh-throughput approach

et al. 2015

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Using density functional theory calculations, many researchers have predicted that various tungsten-nitride compounds WNx(x > 1) will be "ultra-incompressible" or "superhard", i.e. as hard as or harder than diamond. These compounds are predicted to have large bulk and shear moduli, (> 200 GPa) and to be elastically and vibrationally stable.Compounds with such desirable properties must be energetically stable against decomposition into other compounds. This stability can only be found after the determination of the convex hull for WxN1−x lines which connect the lowest enthalpy structures as a function of composition. The phase diagram of the W-N structure is uncertain, both experimentally and computationally. Complex van der Waals forces play a significant role in determining the structure of solid N2.Here we use high-throughput calculations to map out the convex hull and other low energy structures for the W-N system. We find that the ground state of the system is the NbO structure, and that the WN2 structures found by Wang et al. are also stable when van der Waals forces are neglected. Other proposed structures are above the convex hull of the W-N system. We show how the choice of density functional influences the shape of the curve and the structures that form the hull. In nitrogen-rich compounds, the choice of functional can dramatically change the structural parameters and mechanical behavior. Using any of the functionals, the bulk and shear moduli of the NbO phase are comparable to the WNx compounds that have been claimed to be ultra-incompressible or superhard.

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Relative stability of cubic and different hexagonal forms of boron nitride

Cited by 64 publications

References 24 publications

Electron correlation decides the stability of cubic versus hexagonal boron nitride

Electron correlation decides the stability of cubic versus hexagonal boron nitride

The theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. I. The reactive force field ReaxFFHBN development

Finding the stable structures ofN1−xWxwith anab initiohigh-throughput approach

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