The formation of boron carbide under high pressures and from elemental reactants has been studied and optimum parameters have been determined by varying the (P, T, reactants) conditions. To this end, stoichiometric mixtures of commercial beta rhombohedral boron and amorphous glassy carbon have been subjected to temperatures ranging from 1473 K to 2473 K at pressures of 2 GPa, 5 GPa and 13 GPa. Similar syntheses have been repeated for mixtures of beta boron and graphite, and amorphous boron and amorphous carbon at 2 GPa and 5 GPa. The carbon concentration of boron carbide is shown to be affected by pressure at which it is synthesised from elements, and we propose pressure as a means to control the carbon content. The formation temperature is shown to be affected by the pressure and the choice of the reactants. The effect of temperature cycling on the formation temperature has also been studied. The formation of alpha boron as an intermediate phase is seen at 5 GPa before the formation of boron carbide.
The fabrication, initial structural characterization and diode measurements are reported for the first boron carbide / silicon carbide heterojunction diode. Current-voltage curves obtained for operation at temperatures from 24 C to 388 C. PECVD-deposited undoped boron carbide material is highly crystalline and consists of a variety of polytypes of B-C with crystal sizes as large as 110 nm. Crystal phases are similar to those for PECVD B-C on Si but only partially match known boron and boron-rich B-C phases.
Boron carbide thin films were synthesised by laser-assisted chemical vapour deposition (LCVD), using a CO2 laser beam and boron trichloride and methane as precursors. Boron and carbon contents were measured by electron probe microanalysis (EPMA). Microstructural analysis was carried out by Raman microspectroscopy and glancing incidence X-ray diffraction (GIXRD) was used to study the crystallographic structure and to determine the lattice parameters of the polycrystalline films. The rhombohedral-hexagonal boron carbide crystal lattice constants were plotted as a function of the carbon content, …
We report a combined experimental and theoretical study of boron carbide under stress/deformation. A special rotating anvil press, the rotating tomography Paris Edinburgh cell (RotoPEC), has been used to apply torsional deformation to boron carbide under a pressure of 5~GPa at ambient temperature. Subsequent damages and point defects have been analysed at ambient pressure by energy dispersive X-ray microdiffraction at the synchrotron and by Raman spectroscopy, combined with calculations based on the density functional theory (DFT). We show that apart from the signals due to B$_4$C, new peaks a…
The pressure dependence of melting temperatures for boron carbide and B4C-carbon eutectic has been studied up to 8 GPa, and it was found that in both cases the melting curves exhibit negative slope (-13\pm6 K/GPa), that is indicative of higher density of the melt as compared to the solid phase.
Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotubes is capable of storing hydrogen with a mass density higher than 6.0 weight% and a volumetric density higher than 45 g/L. The boron substitution in carbon nanotube greatly enhances the binding energy of Li atom to the nanotube, and this binding energy (~ 2.7 eV) is greater than the cohesive energy of lithium metal (~1.7 eV), preventing lithium from aggregation (or segregation) at high lithium doping concentration. The adsorption energy of hydrogen on the Li-dispersed boron carbide nanotube is in…
The atomic structure of icosahedral B$_4$C boron carbide is determined by comparing existing infra-red absorption and Raman diffusion measurements with the predictions of accurate {\it ab initio} lattice-dynamical calculations performed for different structural models. This allows us to unambiguously determine the location of the carbon atom within the boron icosahedron, a task presently beyond X-ray and neutron diffraction ability. By examining the inter- and intra-icosahedral contributions to the stiffness we show that, contrary to recent conjectures, intra-icosahedral bonds are harder.
Laser heating of rhenium in a diamond anvil cell to 3000 K at about 200 GPa results in formation of two previously unknown rhenium carbides, hexagonal WC-type structured ReC and orthorhombic TiSi2-type structured ReC2. The Re-C slid solution formed at multimegabar pressure has the carbon content of ca. 20 at%. Unexpectedly long C-C distances (ca. 1.76-1.85 A) in 'graphene-like' carbon nets in the structure of ReC2 cannot be explained by a simple covalent bonding between carbon atoms and suggest that at very high pressures the mechanism of interaction between carbon atoms in inorganic compounds…
Boron carbide exhibits intrinsic substitutional disorder over a broad composition range. The structure consists of 12-atom icosahedra placed at the vertices of a rhombohedral lattice, together with a 3-atom chain along the 3-fold axis. In the high carbon limit, one or two carbons can replace borons on the icosahedra while the chains are primarily of type C-B-C. We fit an interatomic pair interaction model to density functional theory total energies to investigate the substitutional carbon disorder. Monte Carlo simulations with sampling improved by replica exchange and augmented by 2d multiple …
The melting of silicon carbide has been studied at pressures 5-8 GPa and temperatures up to 3300 K. It has been found that SiC melts congruently, and its melting curve has negative slope of -44 +/- 4 K/GPa.
Boron carbide thin films of different thicknesses deposited by ion beam sputtering were studied. The deposited films were characterized by grazing incidence hard x-ray reflectivity (GIXR), resonant soft x-ray reflectivity (RSXR), x-ray photo electron spectroscopy (XPS), resonant Rutherford backscattering spectrometry (RRBS), and time of flight secondary ion mass spectrometry (TOF-SIMS). An in-depth profile of the chemical elements constitute the films is reconstructed based on analysis of reflectivity curves measured in the vicinity of B K-edge. The composition of films is closely dependent on…
This paper focuses on the synthesis of rhombohedral B4C (r-B4C) coatings by CO2 laser-assisted chemical vapour deposition (LCVD), using a dynamic reactive atmosphere of BCl3, H2 and CH4 or C2H4. The influence of the carbon precursor on the deposition kinetics is discussed. The use of ethylene as carbon precursor presents several advantages over the use of methane, which is the conventional carbon precursor in CVD processes. These advantages are mainly related to its high absorption coefficient at the laser wavelength and a higher sticking coefficient, which enables to attain higher deposition …
Compressibility of boron subarsenide B12As2 has been studied by synchrotron X-ray diffraction up to 47 GPa at room temperature in a diamond anvil cell using Ne pressure transmitting medium. A fit of experimental p-V data by Vinet equation of state yielded the bulk modulus of 150(4) GPa and its first pressure derivative of 6.4(3). No pressure-induced phase transitions have been observed.
Boron carbide, a lightweight, high temperature material, has various applications as a structural material and as a neutron absorber. The large solubility range of carbon in boron, between $\approx$ 9% and 20%, stems from the thermodynamical stability of three icosahedral phases at low temperature, with respective carbon atomic concentrations: 8.7% (B$_{10.5}$C, named OPO$_1$), 13.0 \% (B$_{6.7}$C, named OPO$_2$), whose theoretical Raman spectra are still unknown, and 20% (B$_4$C), from which the nature of some of the Raman peaks are still debated. We report theoretical and experimental result…
The assessed binary phase diagram of boron-carbon exhibits a single alloy phase designated "B4C" with rhombohedral symmetry occupying a broad composition range that falls just short of the nominal carbon content of 20%. As this composition range is nearly temperature independent, the phase diagram suggests a violation of the third law of thermodynamics, which typically requires compounds to achieve a definite stoichiometry at low temperatures. By means of first principles total energy calculations we predict the existence of two stoichiometric phases at T=0K: one of composition B4C with monocl…
The assessed phase diagram of the boron-carbon system contains a single non-stoichiometric boron-carbide phase of rhombohedral symmetry with a broad, thermodynamically improbable, low temperature composition range. We combine first principles total energy calculations with phenomenological thermodynamic modeling to propose a revised low temperature phase diagram that contains two boron-carbide phases of differing symmetries and compositions. One structure has composition B4C and consists of B11C icosahedra and C-B-C chains, with the placement of carbon on the icosahedron breaking rhombohedral …
Boron Carbide exhibits a broad composition range, implying a degree of intrinsic substitutional disorder. While the observed phase has rhombohedral symmetry (space group R3(bar)m), the enthalpy minimizing structure has lower, monoclinic, symmetry (space group Cm). The crystallographic primitive cell consists of a 12-atom icosahedron placed at the vertex of a rhombohedral lattice, together with a 3-atom chain along the 3-fold axis. In the limit of high carbon content, approaching 20% carbon, the icosahedra are usually of type B11Cp, where the p indicates the carbon resides on a polar site, whil…
Melting of rhombohedral boron subnitride B13N2 has been studied in situ at pressures to 8 GPa using synchrotron X-ray diffraction and electrical resistivity measurements. It has been found that above 2.6 GPa B13N2 melts incongruently, and the melting curve exhibits positive slope of 31(3) K/GPa that points to a lower density of the melt as compared to the solid phase.
Our findings show that the hardness of glass-like B2O3 is of about 1.5 GPa, while the hardness of the high-pressure phase is higher by a factor of 10 (16(5) GPa) and comparable with the hardness (16 GPa) of the WC-10% Co hard alloy.
Hafnium carbides are studied by a systematic search for possible stable stoichiometric compounds in the Hf-C system at ambient pressure using variable-composition ab initio evolutionary algorithm implemented in the USPEX code. In addition to well-known HfC, we predicted two additional compounds Hf3C2 and Hf6C5. The structure of Hf6C5 with space group C2/m contains 11 atoms in the primitive cell and this prediction revives the earlier proposal by A. I. Gusev. The stable structure of Hf3C2 also has space group C2/m, and is more energetically favorable than the Immm, P-3m1, P2 and C2221 structure…
Melting of cubic boron phosphide, BP has been studied at pressures to 9 GPa using synchrotron X-ray diffraction and electrical resistivity measurements. It has been found that above 2.6 GPa BP melts congruently, and the melting curve exhibits negative slope -60(7) K/GPa, which is indicative of a higher density of the melt as compared to the solid phase.
The Vickers hardness of polycrystalline γ-B was measured using a diamond indentation method. The elastic properties of polycrystalline γ-B (B=213.9 GPa, G=227.2 GPa, and E=503.3 GPa) were determined using ultrasonic measurement at ambient condition. Under the loading force up to 20 N, our test gave an average Vickers hardness in the asymptotic-hardness region of 30.3 GPa. The average fracture toughness was measured as 4.1MPa m1/2. Additionally, We also measured the hardness and elastic properties of polycrystalline β-B and PcBN for comparison. The hardness and elastic properties for polycrysta…
The phase relations in boron have been investigated at high pressure and high temperature using a multianvil apparatus, and the quenched sample has been analyzed by x-ray diffraction, Raman spectra and transmission electron microscopy. We demonstrate that γ-B28 can be synthesized over a wide P-T range, and T-B50 is obtained at higher temperatures and similar pressures. The phase boundary of the β-B106, γ-B28 and T-B50 is determined at pressures between 7 and 18 GPa and the temperatures of 500-2200 °C. The results suggest that T-B50 might be an intermediate phase-metastable, formed for kinetic …
Noting the structural relationships between phases of carbon and boron carbide with phases of boron nitride and boron subnitride, we investigate their mutual solubilities using a combination of first principles total energies supplemented with statistical mechanics to address finite temperatures. Owing to large energy costs of substitution, we find the mutual solubilities of the ultra hard materials diamond and cubic boron nitride are negligible, and the same for the quasi-two dimensional materials graphite and hexagonal boron nitride. In contrast, we find a continuous range of solubility conn…
p-V-T equation of state of superhard boron suboxide B6O has been measured up to 6 GPa and 2700 K using multianvil technique and synchrotron X-ray diffraction. To fit the experimental data, the theoretical p-V-T equation of state has been derived in approximation of the constant value of the Anderson-Grüneisen parameter δT. The model includes bulk modulus B0 =181 GPa and its first pressure derivative B0' = 6 at 300 K; two parameters describing thermal expansion at 0.1 MPa, i.e. a = 1.4x10-5 K-1 and b = 5x10-9 K-2, as well as δT = 6. The good agreement between fitted and experimental isobars has…
A new method of producing boron phosphide (BP) submicron powders by self-propagating high-temperature reaction between boron phosphate and magnesium in the presence of an inert diluent (sodium chloride) has been proposed. Bulk polycrystalline BP with microhardness of HV = 28(2) GPa has been prepared by sintering the above powders at 7.7 GPa and 2600 K.
Schwarzites are porous structures that present negative Gaussian curvatures. Although initially proposed for carbon, in principle, schwarzites of other elements are possible. In this work, we have carried out a detailed investigation of the effect of element composition (C, Ge, Si, SiC, and BN) on the structural, electronic and optical properties of a gyroid schwarzite structure, the so-called G688. The DFT simulations were carried out using the well-known SIESTA code. Our results showed that formation energy values are in similar range of other related allotrope structures and are thermally s…
Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total energy as a linear superposition of pair, triplet and higher interactions can efficiently approximate the total energies but are best suited to simple lattice structures. To model the total energy of boron carbide, with a complex crystal structure, we explore the utility of machine learning methods ($L_1$-penalized regression, neural network, Gaussian process…
Two new methods to produce nanopowders of B12P2 boron subphosphide by self-propagating high-temperature synthesis have been proposed. Bulk polycrystalline B12P2 with microhardness of HV = 35(3) GPa and stability in air up to 1300 K has been prepared by sintering these powders at 5.2 GPa and 2500 K.
Two novel of boron-rich selenides, orthorhombic B$_6$Se and rhombohedral B$_{12}$Se, have been recently synthesized at high pressure - high temperature conditions. Room-temperature compressibilities of these phases were studied in a diamond anvil cell using synchrotron powder X-ray diffraction. A fit of experimental p-V data by third-order Birch-Murnaghan equation of state yielded the bulk moduli of 155(2) GPa for B$_{12}$Se and 144(3) GPa for B$_6$Se. No pressure-induced phase transitions have been observed in the studied pressure range, i.e., up to 35 GPa.
The lithium-carbon binary system possesses a broad range of chemical compounds, which exhibit fascinating chemical bonding characteristics that give rise diverse and technologically important properties. While lithium carbides with various compositions have been studied or suggested previously, the crystal structures of these compounds are far from well understood. In this work we present the first comprehensive survey of all ground state (GS) structures of lithium carbides over a broad range of thermodynamic conditions, using \textit{ab initio} density functional theory (DFT) crystal structur…
New boron subnitride B50N2 has been synthesized by crystallization from the B-BN melt at 5 GPa, and its structure has been refined using Rietveld analysis. B50N2 crystallizes in the tetragonal space group P-4n2 with unit cell parameters a = 8.8181(2) A and c = 5.0427(10) A. Quasi-hydrostatic compression of two boron subnitrides, B50N2 and B13N2, has been studied to 30 GPa at room temperature in a diamond-anvil cell using synchrotron X-ray diffraction. No pressure-induced phase transitions have been observed. A fit of experimental p-V data to the Murnaghan equation of state yielded B50N2 and B1…
We perform both lattice dynamics analysis and molecular dynamics simulations to demonstrate the existence of topologically protected phonon modes in a two-dimensional, monolayer hexagonal boron nitride sheet. The topological phonon modes are found to be localized at an in-plane interface that divides the system into two regions of distinct valley Chern numbers. The dispersion of this topological phonon mode crosses over the frequency gap [1123, 1278] cm^{-1}, which is opened through analogy with the quantum valley Hall effect by breaking inversion symmetry of the boron and nitride atoms in the…
We have investigated by means of high-pressure x-ray diffraction the structural stability of Pd2Mo3N, Ni2Mo3C0.52N0.48, Co3Mo3C0.62N0.38, and Fe3Mo3C. We have found that they remain stable in their ambient-pressure cubic phase at least up to 48 GPa. All of them have a bulk modulus larger than 330 GPa, being the least compressible material Fe3Mo3C, B0 = 374(3) GPa. In addition, apparently a reduction of compressibility is detected as the carbon content increased. The equation of state for each material is determined. A comparison with other refractory materials indicates that interstitial nitri…
Different phases of solid boron under high pressure are studied by first principles calculations. The $α$-B$_{12}$ structure is found to be stable up to 270 GPa. Its semiconductor band gap (1.72 eV) decreases continuously to zero around 160 GPa, where the material transforms to a weak metal. The metallicity, as measured by the density of states at the Fermi level, enhances as the pressure is further increased. The pressure-induced metallization can be attributed to the enhanced boron-boron interactions that cause bands overlap. These results are consist with the recently observed metallization…
The effect of doping of cubic boron nitride with beryllium, silicon, sulfur and magnesium on the lattice parameters, electrical conductivity and EPR spectra has been studied. It is established that the degree of doping increases significantly in the case of crystallization of cubic boron nitride from BN solutions in supercritical ammonia at 3.9-4.2 GPa and 1100°C in comparison with the conventional synthesis from melts of the Mg-B-N system at 4.2 GPa and 1400°C. Doping with silicon and beryllium results in semiconductor properties of cubic boron nitride.
The Case Against Hall-Petch Hardening in High Entropy Carbide Ceramics
Missouri University of Science and Technology（密苏里科技大学）；Pennsylvania State University（宾夕法尼亚州立大学）；Duke University（杜克大学）；University of California, Irvine（加州大学尔湾分校）
Melting of boron subphosphide (B12P2) to 26 GPa has been studied by in situ synchrotron X-ray powder diffraction in a laser-heated diamond anvil cell, and by quenching and electrical resistance measurements in a toroid-type high-pressure apparatus. B12P2 melts congruently, and the melting curve has a positive slope of 23(6) K/GPa. No solid-state phase transition was observed up to the melting in the whole pressure range under study.
Theoretical predictions of pressure-induced phase transformations often become long-standing enigmas because of limitations of contemporary available experimental possibilities. Hitherto the existence of a non-icosahedral boron allotrope has been one of them. Here we report on the first non-icosahedral boron allotrope, which we denoted as ζ-B, with the orthorhombic α-Ga-type structure (space group Cmce) synthesized in a diamond anvil cell at extreme high-pressure high-temperature conditions (115 GPa and 2100 K). The structure of ζ-B was solved using single-crystal synchrotron X-ray diffraction…
A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a subject of extensive debate. This density functional theory work seeks to set a baseline for current understanding of known metal boride phases as well as to identify new synthesizable candidates. We have generated a database of over 12,000 binary M-B entries for pressures of 0 and 30 GPa producing the largest scan of compositions and systems in this materials …
The electrical conductivity of melts of boron and its carbide (B4C), nitride (BN), and phosphide (BP) has been studied at pressures to 7.7 GPa and temperatures to 3500 K. It has been shown that these melts are good conductors with specific electrical conductivity values comparable with that of iron melt at ambient pressure.
Quasi-hydrostatic compression of rhombohedral boron monosulfide (r-BS) has been studied up to 50 GPa at room temperature using diamond-anvil cells and angle-dispersive synchrotron X-ray diffraction. A fit of the experimental P-V data to the Vinet equation of state yields bulk modulus of 42.2(1.4) GPa and its first pressure derivative of 7.6(2) that are in excellent agreement with our ab initio calculations. Formation of a new high-pressure phase of boron monosulfide (hp-BS) has been observed above 35 GPa. According to ab initio evolutionary crystal structure predictions combined with Rietveld …
High-pressure phase of boron oxide, orthorhombic \b{eta}-B2O3, has been studied in situ by synchrotron X-ray diffraction to 22 GPa and Raman scattering to 46 GPa at room temperature. The bulk modulus of \b{eta}-B2O3 has been found to be 169(3) GPa that is in good agreement with our ab initio calculations. Raman and IR spectra of \b{eta}-B2O3 have been measured at ambient pressure, all experimentally observed bands have been attributed to the theoretically calculated ones, and the mode assignment has been performed. Based on the data on Raman shift as a function of pressure, combined with equat…
Boron carbide is a ceramic material with unique properties widely used in numerous, including armor, applications. Its mechanical properties, mechanism of compression, and limits of stability are of both scientific and practical value. Here, we report the behavior of the stoichiometric boron carbide B13C2 studied on single crystals up to 68 GPa. As revealed by synchrotron X-ray diffraction, B13C2 maintains its crystal structure and does not undergo phase transitions. Accurate measurements of the unit cell and B12 icosahedra volumes as a function of pressure led to conclusion that they reduce s…
Realizing high-performance nanoelectronics requires control of materials at the nanoscale. Methods to produce high quality epitaxial graphene (EG) nanostructures on silicon carbide are known. The next step is to grow Van der Waals semiconductors on top of EG nanostructures. Hexagonal boron nitride (h-BN) is a wide bandgap semiconductor with a honeycomb lattice structure that matches that of graphene, making it ideally suited for graphene-based nanoelectronics. Here, we describe the preparation and characterization of multilayer h-BN grown epitaxially on EG using a migration-enhanced metalorgan…
Compressibility of boron subphosphide B12P2 has been studied under quasi-hydrostatic conditions up to 26 GPa and 2600 K using laser-heated diamond anvil cell and angle-dispersive synchrotron X-ray diffraction. 300-K data fit yields the values of bulk modulus B0 = 192(11) GPa and its first pressure derivative B0' = 5.5(12). At ambient pressure the thermal expansion is quasi-linear up to 1300 K with average volume expansion coefficient α = 17.4(1) 10-6 K-1. The whole set of experimental p-V-T data is well described by the Anderson-Grüneisen model with δT = 6.
Measurements of the hardness of a new high-pressure boron phase, orthorhombic γ-B28, are reported. According to the data obtained, γ-B28 has the highest hardness (~50 GPa) of all known crystalline modifications of boron.
The 300 K equation of state of cubic (zinc-blende) boron phosphide BP has been studied by in situ single-crystal X-ray diffraction with synchrotron radiation up to 55 GPa. The measurements have been performed under quasi-hydrostatic conditions using a Ne pressure medium in a diamond anvil cell. A fit of the experimental p-V data to the Vinet equation of state yields the bulk modulus B0 of 179(1) GPa with its pressure derivative of 3.3(1). These values are in a good agreement with previous elastic measurements, as well as with semiempirical estimations.
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of potential new metastable phases of boron, and bonding analyses were carried out to elucidate their electronic structure. These polymorphs, dynamically stable at 100 GPa, were grouped into two families. The first was derived from the thermodynamic minimum at these conditions, $α$-Ga, whereas channels comprised the second. Two additional intergrowth structures wer…
Phase relations in the B-BN system have been studied ex situ and in situ at pressures 2-20 GPa and temperatures up to 2800 K. The evolution of topology of the B-BN phase diagram has been investigated up to 24 GPa using models of phenomenological thermodynamics with interaction parameters derived from our experimental data on phase equilibria at high pressures and high temperatures. There are two thermodynamically stable boron subnitrides in the system i.e. B13N2 and B50N2. Above 16.5 GPa the B50N2 = L + B13N2 peritectic reaction transforms to the solid-phase reaction of B50N2 decomposition int…
Density Functional Theory calculations using the quasi-harmonic approximation have been used to calculate the solid Hugoniot of two polytypes of boron carbide up to 100 GPa. Under the assumption that segregation into the elemental phases occurs around the pressure that the B11Cp(CBC) polytype becomes thermodynamically unstable with respect to boron and carbon, two discontinuities in the Hugoniot, one at 50 GPa and one at 90-100 GPa, are predicted. The former is a result of phase segregation, and the latter a phase transition within boron. First principles molecular dynamics (FPMD) simulations …
Cubic boron phosphide BP has been studied in situ by X-ray diffraction and Raman scattering up to 55 GPa at 300 K in a diamond anvil cell. The bulk modulus of B0 = 174(2) GPa has been established, which is in excellent agreement with our ab initio calculations. The data on Raman shift as a function of pressure, combined with equation-of-state data, allowed us to estimate the Grüneisen parameters of the TO and LO modes of zinc-blende structure, γGTO = 1.16 and γGLO = 1.04, just like in the case of other AIIIBV diamond-like phases, for which γGTO > γGLO = 1. We also established that the pressure…
Two-dimensional systems have strengthened their position as one of the key materials for novel applications. Very recently, boron joined the distinguished group of elements that are confirmed to possess 2D allotropes, named borophenes. In this work, we explore the stability and hardness of the highest boride of tungsten, which is regarded as built of borophenes separated by metal atoms. We show that WB$_{3+x}$ has Vickers hardnesses approaching 40 GPa only for small values of $x$. The insertion of extra boron atoms is, in general, detrimental for WB$_{3}$ in terms of hardness since leads to th…
This work demonstrates the effectiveness of the high-pressure method for the production of graphite and diamond with a high degree of boron doping using adamantanecarborane mixture as a precursor. At 8 GPa and $1700 ^{o}C$, graphite is obtained from adamantane $C_{10}H_{16}$, whereas microcrystals of boron-doped diamond (2÷2.5 at.% of boron) are synthesized from a mixture of adamantane and ortho-carborane $C_{2}B_{10}H_{12}$ (atomic ratio B:C = 5:95). This result shows convincingly the catalytical activity of boron in the synthesis of diamond under high pressure. At pressures lower than 7 GPa,…
The ability to use photonic quasiparticles to control electromagnetic energy far below the diffraction limit is a defining paradigm in nanophotonics. An important recent development in this field is the measurement and manipulation of extremely confined phonon-polariton modes in polar dielectrics such as silicon carbide and hexagonal boron nitride, which pave the way for nanophotonics and extreme light-matter interactions in the mid-IR to THz frequency range. To further advance this promising field, it is of great interest to predict the optical response of recently discovered and yet-to-be-sy…
Two dimensional (2D) gamma-boron (γ-B28) thin films have been firstly reported by the experiments of the chemical vapor deposition in the latest study [Tai et al., Angew. Chem. Int. Ed. 54, 1-6 (2015)]. However, their mechanical properties are still not clear. Here we predict the superhigh moduli (1460 GPa at 1 K and 744 GPa at 300 K) and the tension-induced phase transition of monolayer γ-B28 along a zigzag direction for large deformations at finite temperatures using molecular dynamics (MD) simulations. The new phase can be kept stable after unloading process at these temperatures. The predi…
