High-Energy Density and Superhard Nitrogen-Rich B-N Compounds

Li, Yinwei; Hao, Jian; Liu, Hanyu; Lu, Siyu; Tse, John S.

doi:10.1103/physrevlett.115.105502

Cited by 143 publications

(84 citation statements)

References 62 publications

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“…Structure prediction through a global minimization of free energy surfaces has been successfully applied to predict high-pressure structures [42][43][44][45][46]. Here we extensively searched for ReS 2 ground-state structures under pressure based on the CALYPSO (Crystal structure Analysis by Particle Swarm Optimization) method [47,48].…”

Section: Ab Initio Calculationsmentioning

confidence: 99%

Pressure-induced metallization and superconducting phase in ReS 2

Zhou¹,

Zhou²,

Pu³

et al. 2017

npj Quant Mater

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Among the family of transition metal dichalcogenides, ReS 2 occupies a special position, which crystalizes in a unique distorted lowsymmetry structure at ambient conditions. The interlayer interaction in ReS 2 is rather weak, thus its bulk properties are similar to those of monolayer. However, how compression changes its structure and electronic properties is unknown so far. Here using ab initio crystal structure searching techniques, we explore the high-pressure phase transitions of ReS 2 extensively and predict two new high-pressure phases. The ambient pressure phase transforms to a "distorted-1T" structure at very low pressure and then to a tetragonal I4 1 /amd structure at around 90 GPa. The "distorted-1T" structure undergoes a semiconductor-metal transition at around 70 GPa with a band overlap mechanism. Electron-phonon calculations suggest that the I4 1 /amd structure is superconducting and has a critical superconducting temperature of about 2 K at 100 GPa. We further perform high-pressure electrical resistance measurements up to 102 GPa. Our experiments confirm the semiconductor-metal transition and the superconducting phase transition of ReS 2 under high pressure. These experimental results are in good agreement with our theoretical predictions.

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Section: Ab Initio Calculationsmentioning

confidence: 99%

Pressure-induced metallization and superconducting phase in ReS 2

Zhou¹,

Zhou²,

Pu³

et al. 2017

npj Quant Mater

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“…the Voigt-Reuss-Hill approximation ["VRH," as this is appropriate for polycrystalline samples; see previous work (30) for the corresponding analytical expressions] with the LDA method. References (37,38) Acknowledgments Funding: This research was supported under the Australian Research Council's Future Fellowship funding scheme (no. FT140100135).…”

Section: Ofmentioning

confidence: 99%

Polymorphism of Bulk Boron Nitride

Cazorla¹,

Gould

2018

Preprint

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Boron nitride (BN) is a material with outstanding technological promise because of its exceptional thermochemical stability, structural, electronic and thermal conductivity properties, and extreme hardness. Yet, the relative thermodynamic stability of its most common polymorphs (diamond-like cubic and graphite-like hexagonal) has not been resolved satisfactorily because of the crucial role played by kinetic factors in the formation of BN phases at high temperatures and pressures (experiments), and by competing bonding, electrostatic and many-body dispersion forces in BN cohesion (theory). This lack of understanding hampers the development of potential technological applications, and challenges the boundaries of fundamental science. Here, we use high-level first-principles theories that correctly reproduce all important electronic interactions (the adiabatic-connection fluctuation-dissipation theorem in the random phase approximation) to estimate with unprecedented accuracy the energy differences between BN polymorphs, and thus overcome the accuracy hurdle that hindered previous theoretical studies. We show that the ground-state phase of BN is cubic and that the frequently observed two-dimensional hexagonal polymorph becomes entropically stabilized over the cubic at temperatures slightly above ambient conditions (Tc = 63+-20'C). We also reveal a new low-symmetry monoclinic phase that is extremely competitive with the other low-energy polymorphs and which could explain the origins of the experimentally observed ``compressed h--BN'' phase. Our theoretical findings therefore should stimulate new experimental efforts in bulk BN as well as promote the use of high-level theories in modelling of technologically relevant van der Waals materials.<br>

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“…Among the myriad HEDMs, the polynitrogen compounds are of signicant interest due to their particularly high energy and high enthalpy of formation among other features. [1][2][3][4][5][6][7][8][9] Nitrogen exists in form of N 2 molecules in nitrogen gas with N^N bonds. It is signicantly interesting if the abundant N 2 molecules can be transformed into polynitrogen with N-N bonds and N]N bonds.…”

Section: Introductionmentioning

confidence: 99%