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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Crystal structures of orthorhombic, hexagonal, and cubic compounds of the Sm{sub (x)}Yb{sub (2−x)}TiO{sub 5} series

A series of single phase compounds with nominal stoichiometry Sm{sub (x)}Yb{sub (2−x)}TiO{sub 5} (x=2, 1.4, 1, 0.6, and 0) have been successfully fabricated to generate a range of crystal structures covering the most common polymorphs previously discovered in the Ln{sub 2}TiO{sub 5} series (Ln=lanthanides and yttrium). Four of the five samples have not been previously fabricated in bulk, single phase form so their crystal structures are refined and detailed using powder synchrotron and single crystal x-ray diffraction, neutron diffraction and transmission electron microscopy. Based on the phase information from diffraction data, there are four crystal structure types in this series; orthorhombic Pnma, hexagonal P6{sub 3}/mmc, cubic (pyrochlore-like) Fd-3m and cubic (fluorite-like) Fm-3m. The cubic materials show modulated structures with variation between long and short range ordering and the variety of diffraction techniques were used to describe these complex crystal structure types. - Graphical abstract: A high resolution image of the compound Sm{sub 0.6}Yb{sub 1.4}TiO{sub 5} showing contrast from lattice fringes and the corresponding fast Fourier transform (FFT) of the HREM image with pyrochlore related diffraction spots marked “P” and fluorite marked “F”. The crystal is oriented down the [1 1 0] zone axis based on the Fd-3m structure. The ideal crystal structure (no vacancies) of the cubic, pyrochlore-like (Sm{sub 0.6}Yb{sub 1.4}TiO{sub 5}). - Highlights: • First fabrication of bulk single-phase material with stoichiometry Sm{sub 2}TiO{sub 5}. • Systematic study of crystal structure types within Ln{sub 2}TiO{sub 5} series (Ln=lanthanides). • A novel technique using IFFT of HREM images to study cubic structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Synthesis and structural characterization of the hexagonal anti-perovskite Na{sub 2}CaVO{sub 4}F

The structural details of the ordered hexagonal oxyfluoride Na{sub 2}CaVO{sub 4}F prepared by solid-state synthesis using stoichiometric amounts of V{sub 2}O{sub 5}, CaCO{sub 3}, Na{sub 2}CO{sub 3} and NaF were characterized using high-resolution neutron powder diffraction. The structural changes between 25 °C and 750 °C revealed that the two structural subunits in this material behave different when heated: there is an expansion of the face-shared FNa{sub 4}Ca{sub 2} octahedra while the VO{sub 4} tetrahedra due to increased thermal disorder reveal marginal bond contractions. Bond valences and the global instability index point to significant structural disorder at 750 °C. - Graphical abstract: The structure of the novel oxyfluoride Na{sub 2}CaVO{sub 4}F is studied at room temperature and high-temperatures. The structure can be viewed as layers of compression and elongation of polyhedral subunits, which change as a function of temperature. - Highlights: • The novel oxyfluoride, Na{sub 2}CaVO{sub 4}F, is synthesized via solid-state method. • High-resolution neutron diffraction data is used to analyze the structure of Na{sub 2}CaVO{sub 4}F. • Structural subunits exhibit expansion and contraction with increasing temperature. • Higher temperatures increase instability within the structure of Na{sub 2}CaVO{sub 4}F.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Grain-resolved temperature-dependent anisotropy in hexagonal Ti-7Al revealed by synchrotron X-ray diffraction

Hexagonal metals have anisotropic coefficients of thermal expansion causing grain-level internal stresses during heating. High energy x-ray diffraction microscopy, a non-destructive, in situ, micromechanical and microstructural characterization technique, has been used to determine the anisotropic coefficients of thermal expansion (CTEs) for Ti-7Al. Two samples of polycrystalline α-phase Ti-7Al were continuously heated from room temperature to 850 °C while far-field HEDM scans were collected. The results showed a change in the ratio of the CTEs in the ‘a’ and ‘c’ directions which explains discrepancies found in the literature. The CTE additionally appears to be affected by the dissolution of α 2 precipitates. Analysis of the grain-resolved micromechanical data also shows reconfiguration of the grain scale stresses likely due to anisotropic expansion driving crystallographic slip.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Preparation and properties of hexagonal boron nitride fibers used as high temperature membrane filter

Graphical abstract: - Highlights: • h-BN fibers were successfully fabricated using H{sub 3}BO{sub 3} and C{sub 3}H{sub 6}N{sub 6} as raw materials. • The obtained BN fibers were polycrystalline and uniform in morphology. • It exhibited good oxidation resistance and low thermal expansion coefficient. - Abstract: Hexagonal boron nitride fibers were synthesized via polymeric precursor method using boric acid (H{sub 3}BO{sub 3}) and melamine (C{sub 3}H{sub 6}N{sub 6}) as raw materials. The precursor fibers were synthesized by water bath and BN fibers were prepared from the precursor at 1873 K for 3 h in flowing nitrogen atmosphere. The crystalline phase and microstructures of BN fibers were examined by X-ray diffraction, field emission scanning electron microscopy, transmission electron microscopy and high resolution electron microscopy. The results showed that h-BN fibers with uniform morphology were successfully fabricated. The well-synthesized BN fibers were polycrystalline with 0.4–1.5 μm in diameter and 200–500 μm in length. The as-prepared samples exhibited good oxidation resistance and low thermal expansion coefficient at high temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2018

2D nanocomposite of hexagonal boron nitride nanoflakes and molybdenum disulfide quantum dots applied as the functional layer of all-printed flexible memory device

Highlights: • We have proposed a flexible, rewritable and NVM device based on an advanced 2D nanocomposite. • 2D nanocomposite is synthesized by mixing hBN flakes and MoS{sub 2} QDs. • Entire device was fabricated through extremely simple and highly controllable printing technology. • The RRAM device was tested electrically, mechanically, thermally and chemically. - Abstract: In this study, we have proposed a flexible, rewritable and nonvolatile memory device based on an advanced 2D nanocomposite of hexagonal boron nitride (hBN) flakes and molybdenum disulfide quantum dots (MoS{sub 2} QDs). Complete device fabrication was carried out by using extremely simple and highly controllable all printed technology. The electrical characteristics exhibited by the as developed memory devices included the switching ratio, electrical endurance and retention time of ∼10{sup 3}, 10{sup 3} and 10{sup 4} respectively. The device turned ON and OFF at the SET and RESET threshold voltages of +1.4 V and −1 V respectively. The obtained results of electrical and thermal characterizations exhibited that the switching ratio decreases via either increasing temperature (300 K–380 K) or device size (42 μm–100 μm) hence verifying the formation of conductive filament through the functional layer. Moreover, no major degradation in the switching characteristics was observed even after 1500 bending cycles.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Hexagonal boron nitride (h-BN) irradiated with 140 MeV protons

Here, hexagonal boron nitride was irradiated with 140 MeV protons to a fluence of ~6 10 20 p/cm 2 at T irr ~200 °C. Isotropic graphite was also irradiated alongside h-BN under similar conditions and fluence to enable direct comparison of the two similar structures. The effects of proton irradiation on dimensional stability and microstructure were studied using precision dilatometry and energy dispersive Xray diffraction techniques revealing by direct comparison to graphite that h-BN can better resist radiation damage from bombardment when irradiated with protons impinging normal to the crystallographic planes or along the crystallographic c-axis. X-ray diffraction experiments also revealed a preferred orientation of the crystallites in bulk samples near the sample surface, an orientation influenced by irradiation. Thermal studies using differential scanning calorimetry and thermogravimetric analysis to 740 °C, augmented by precision dilatometry, provided evidence of subtle phase transitions attributed to residual w-BN in the matrix. Irradiation appears to induce shifting of such transitions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hexagonal boron nitride: Epitaxial growth and device applications

As a newest family member of the III-nitrides, BN is considered amongst the remaining frontiers in wide energy bandgap semiconductors with potentials for technologically significant applications in deep UV (DUV) optoelectronics, solid-state neutron detectors, electron emitters, single photon emitters, switching/memory devices, and super-capacitors. It was shown that it is possible to produce h-BN epilayers with high hexagonal phase purity, UV transparency, and film stoichiometry by employing nitrogen-rich growth conditions. The quasi-2D nature of h-BN supports unusually strong optical transitions near the band edge and a large exciton binding energy on the order of 0.7 eV. Since the isotope of B-10 has a large capture cross-section for thermal neutrons, h-BN is an ideal material for the fabrication of solid-state neutron detectors for special nuclear materials detection, well and geothermal logging, and medical imaging applications. Freestanding B-10 enriched h-BN (h- 10 BN) epilayers with varying thicknesses up to 200 μm have been successfully synthesized by metal organic chemical vapor deposition (MOCVD) as of this writing. By utilizing the conductivity anisotropy nature of h-BN, 1 cm 2 lateral detectors fabricated from 100 μm thick h-10BN epilayers have demonstrated a detection efficiency of 59% for thermal neutrons, which is the highest on record among all solid-state neutron detectors as of today. It was noted that high growth temperatures, long growth times and the use of sapphire substrate tend to incorporate oxygen related impurities into h- 10 BN epilayers, which strongly impacted the carrier mobility-lifetime (μτ) products and charge collection efficiencies of h- 10 BN neutron detectors. As the h-BN material technology further develops, improved carrier mobilities and μτ products will allow the fabrication of h-BN devices with enhanced performance.

42 ENGINEERING↗
DOE OSTI2012

Twist angle effect on anisotropic mobility of hexagonal dislocation networks in {110} of alpha-iron

Atomistic studies of anisotropic mobility of hexagonal dislocation networks (HDNs) in a series of twist boundaries (1 -1 0) has been performed in alpha-iron. In contrast with previous work that neglected the twist angle effect, we find when the twist angle approaches to 0, the resistance to the HDN motion could become much lower than Peierls stress of edge dislocations <1 1 1>/2 when the HDN moves along [0 0 1], but beyond Peierls stress of screw dislocations <1 1 1>/2 when the HDN moves along other directions. Vector form of Orowan equation and differential displacement map of dislocation core are used to analyse the behaviour of these boundary dislocations. This work seems favourable for understanding the absence of anomalous slip in alpha-iron.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Engineering Nanostructured Interfaces of Hexagonal Boron Nitride-Based Materials for Enhanced Catalysis

Hexagonal boron nitrides (h-BNs) are attractive two-dimensional (2D) nanomaterials that consist of alternating B and N atoms and layered honeycomb-like structures similar to graphene. They have exhibited unique properties and promising application potentials in the field of energy storage and transformation. Recent advances in utilizing h-BN as a metal-free catalyst in the oxidative dehydrogenation of propane have triggered broad interests in exploring h-BN in catalysis. However, h-BN-based materials as robust nanocatalysts in heterogeneous catalysis are still underexplored because of the limited methodologies capable of affording h-BN with controllable crystallinity, abundant porosity, high purity, and defect engineering, which played important roles in tuning their catalytic performance. Here, in this account, our recent progress in addressing the above issues will be highlighted, including the synthesis of high-quality h-BN-based nanomaterials via both bottom-up and top-down pathways and their catalytic utilization as metal-free catalysts or as supports to tune the interfacial electronic properties on the metal nanoparticles (NPs). First, we will focus on the large-scale fabrication of h-BN nanosheets (h-BNNSs) with high crystallinity, improved surface area, satisfactory purity, and tunable defects. h-BN derived from the traditional approaches using boron trioxide and urea as the starting materials generally contains carbon/oxygen impurities and has low crystallinity. Several new strategies were developed to address the issues. Using bulk h-BN as the precursor via gas exfoliation in liquid nitrogen, single- or few-layered h-BNNS with abundant defects could be generated. Amorphous h-BN precursors could be converted to h-BN nanosheets with high crystallinity assisted by a magnesium metallic flux via a successive dissolution/precipitation/crystallization procedure. The as-fabricated h-BNNS featured high crystallinity and purity as well as abundant porosity. An ionothermal metathesis procedure was developed using inorganic molten salts (NaNH 2 and NaBH 4 ) as the precursors. The h-BN scaffolds could be produced on a large scale with high yield, and the as-afforded materials possessed high purity and crystallinity. Second, utilization of the as-prepared h-BN library as metal-free catalysts in dehydrogenation and hydrogenation reactions will be summarized, in which they exhibited enhanced catalytic activity over the counterparts from the previous synthesis method. Third, the interface modulation between metal NPs with the as-prepared defects’ abundant h-BN support will be highlighted. The h-BN-based strong metal–support interaction (SMSI) nanocatalysts were constructed without involving reducible metal oxides via the ionothermal procedure we developed by deploying specific inorganic metal salts, acting as robust nanocatalysts in CO oxidation. Under conditions simulated for practical exhaust systems, promising catalytic efficiency together with high thermal stability and sintering resistance was achieved. Across all of these examples, unique insights into structures, defects, and interfaces that emerge from in-depth characterization through microscopy, spectroscopy, and diffraction will be highlighted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Hexagonal Nanopyramidal Prisms of Nearly Intrinsic InN on Patterned GaN Nanowire Arrays

By using multiple growth steps that separate the nucleation and growth processes, we show that nearly intrinsic InN single nanocrystals of high optical quality can be formed on patterned GaN nanowire arrays by molecular beam epitaxy. The InN nanostructures form into well-defined hexagonal prisms with pyramidal tops. Micro-photoluminescence (μ-PL) is carried out at low temperature (LT: 28.2 K) and room temperature (RT: 285 K) to gauge the relative material quality of the InN nanostructures. Nanopyramidal prisms grown using a three-step growth method are found to show superior quantum efficiency. In conclusion, excitation and temperature dependent μ-PL demonstrates the very high quality and nearly intrinsic nature of the ordered InN nanostructure arrays.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Identifying the Molecular Edge Termination of Exfoliated Hexagonal Boron Nitride Nanosheets with Solid-State NMR Spectroscopy and Plane-Wave DFT Calculations

Hexagonal boron nitride nanosheets (h-BNNS), the isoelectronic analog to graphene, have received interest over the past decade due to their high thermal oxidative resistance, high bandgap, catalytic activity, and low cost. The functional groups that terminate boron and nitrogen zigzag and/or armchair edges directly affect their chemical, physical, and electronic properties. However, an understanding of the molecular edge termination present in h-BNNS is lacking. Here, high-resolution magic-angle spinning (MAS) solid-state NMR (SSNMR) spectroscopy, and plane-wave density-functional theory (DFT) calculations are used to determine the molecular edge termination in exfoliated h-BNNS. 1 H → 11 B cross-polarization MAS (CPMAS) SSNMR spectra of h-BNNS revealed multiple hydroxyl/oxygen coordinated boron edge sites that were not detectable in direct excitation experiments. A dynamic nuclear polarization (DNP)-enhanced 1 H → 15 N CPMAS spectrum of h-BNNS displayed four distinct 15 N resonances while a 2D 1 H{ 14 N} dipolar-HMQC spectrum acquired with fast MAS revealed three distinct 14 N environments. Plane-wave DFT calculations were used to construct model edge structures and predict the corresponding 11 B, 14 N and 15 N SSNMR spectra. Comparison of the experimental and predicted SSNMR spectra confirms that zigzag and armchair edges with both amine and boron hydroxide/oxide termination are present. The detailed characterization of h-BNNS molecular edge termination will prove useful for many material science applications. The techniques outlined here should also be applicable to understand the molecular edge terminations in other 2D materials

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Atomic-Level Structure of Mesoporous Hexagonal Boron Nitride Determined by High-Resolution Solid-State Multinuclear Magnetic Resonance Spectroscopy and Density Functional Theory Calculations

Mesoporous hexagonal boron nitride (p-BN) has received significant attention over the last decade as a promising candidate for water cleaning/pollutant removal and hydrogen storage applications. In this work, high-resolution solid-state NMR spectroscopy and plane-wave density-functional theory (DFT) calculations are used to obtain an atomic-level description of p-BN. 1 H– 15 N or 1 H– 14 N heteronuclear (HETCOR) correlation experiments recorded with either conventional NMR at room temperature or dynamic nuclear polarization surface-enhanced spectroscopy (DNP-SENS) at ca. 100 K reveal NB 2 H, NBH 2 , NBH 3 + species residing on the edges of BN sheets. Ultra-high field 35.2 T 11 B NMR spectroscopy was used to resolve 11 B NMR signals from BN 3 , BN 2 O x (OH) 1–x (x = 0–1), BNO x (OH) 2–x (x = 0–2), BO x (OH) 3–x (x = 0–3), and BO x (OH) 4–x – (x = 0–4). Importantly, 2D 11 B dipolar double-quantum–single-quantum homonuclear correlation spectra reveal that many pore/defect sites are composed of boron oxide/hydroxide clusters connected to the BN framework through BN 2 O units. 1D and 2D 11 B{ 15 N} HETCOR NMR experiments, in addition to plane-wave DFT calculations of nine different structural models, further confirm the assignment of all NMR signals. The detailed structure determination of the pore and edge/defect sites within p-BN should further enable the rational design and development of next-generation p-BN-based materials. In addition, the techniques outlined here should be applicable to determine structure within other porous and/or boron-based materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Characterization of Oxygen Storage and Structural Properties of Oxygen-Loaded Hexagonal R MnO 3+δ ( R = Ho, Er, and Y)

Single-phase polycrystalline samples of stoichiometric RMnO3+delta (R = Er, Y, and Ho) were achieved in the hexagonal P6(3)cm structure through solid state reaction at, similar to 1300 degrees C. Thermogravimetric measurements in oxygen atmospheres demonstrated that samples with the larger Ho and Y show rapid and reversible incorporation of large amounts of excess oxygen (0.3 > delta> 0) at an unusually low temperature range of similar to 190-325 degrees C, indicating the industrial usefulness of RMnO3+delta materials for lower cost thermal swing adsorption processes for oxygen separation from air. Further increase of the excess oxygen intake to delta similar to 0.38 was achieved for all the investigated materials when annealed under high pressures of oxygen. The formation of three oxygen stable phases with 6 = 0, 0.28, and 0.38 was confirmed by thermogravimetric measurements, synchrotron X-rays, and neutron diffraction. In situ synchrotron diffraction proved the thermal stability of these single phases and the regions of their creation and coexistence, and demonstrated that the stability of the delta = 0.28 phase increases with the ionic size of the R ion. Structural modeling using neutron powder diffraction for oxygen excess phases describes the formation and details of a large R3c superstructure observed for HoMnO3.28 by tripling the c-axis of the original parent unit cell. Modeling of the RMnO3.38 (R = Y and Er) oxygen-loaded phase converged on a structural model consistent with the symmetry of Pca2(1).

Abughayada, C.↗
DOE OSTI2016

Structural and Electronic Properties of Interfaces in Graphene and Hexagonal Boron Nitride Lateral Heterostructures

The in-plane heterostructures composed of graphene and hexagonal boron nitride (G/BN), as the first kind of two-dimensional metal/semiconductor heterostructures of one-atom thickness, are attractive for both fundamental low-dimensional physics and nanoscale devices because of the tailorable electronic properties. The atomic structures and electronic properties of interfaces in lateral G/BN heterostructures are investigated by first-principles calculations. The symmetric armchair interfaces have a similar formation energy but a larger band gap compared with the nonsymmetric interfaces. G/BN heterostructures with zigzag-type interfaces constructed under the guide of Clar’s rule are found to possess a lower formation energy than those with abrupt interfaces and open a finite band gap. In addition to the zigzag and armchair interfaces, other misorientated interfaces with pentagon and heptagon rings are also stable with low formation energies of 4.4–6.8 eV/nm. These theoretical results are important to clarify the correlation between atomic structures and electronic properties of in-plane G/BN heterostructures and establish a fundamental picture for further theoretical studies and device design.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Two-Dimensional Hexagonal Sheet of TiO 2

We report the ab initio discovery of a novel putative ground state for quasi two-dimensional TiO 2 through a structural search using the minima hopping method with an artificial neural network potential. Here, the structure is based on a honeycomb lattice and is energetically lower than the experimentally reported lepidocrocite sheet by 7 meV/atom and merely 13 meV/atom higher in energy than the rutile bulk structure. According to our calculations, the hexagonal sheet is stable against mechanical stress, chemically inert, and can be deposited on various substrates without disrupting the structure. Its properties differ significantly from all known TiO 2 bulk phases with a large gap of 5.05 eV that can be tuned through strain and defect engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Structure and Thermal Stability of (H 2 O) 4 Tetrahedron and (H 2 O) 6 Hexagon Adsorbed on NaY Zeolite Studied by Synchrotron-Based Time-Resolved X-ray Diffraction

Water adsorption and desorption features play an important role in determining the adsorptive and catalytic properties of zeolites. In this study, the extraframework structure (water and cations) in NaY faujasite zeolite was studied by synchrotron-based in situ time-resolved X-ray diffraction (TR-XRD) in combination with the Rietveld refinement method. It was observed that Na cations locating at different sites migrated between each other during the dehydration process. Water molecules at three separate sites showed interesting geometries: (H 2 O) 4 tetrahedron W1, (H 2 O) 6 ice-like hexagonal W2, and disordered triangle W3. Interactions between each form of water and Na cations were deeply investigated. Here, the stability of the waters followed the sequence of W1 > W3 > W2. This work provides insights into both framework structure and cation positions of model zeolite under actual working conditions, which helps fully understand the properties of zeolites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Interaction of Molecular Oxygen with a Hexagonally Reconstructed Au(001) Surface

Kinetics of molecular oxygen/Au(001) surface interaction has been studied at high temperature and near atmospheric pressures of O 2 gas with in situ X-ray scattering measurements. In this study, we find that the hexagonal reconstruction (hex) of Au(001) surface lifts to (1 × 1) in the presence of O 2 gas, indicating that the (1 × 1) is more favored when some oxygen atoms present on the surface. The measured lifting rate constant vs temperature is found to be highest at intermediate temperature exhibiting a “volcano”-type behavior. At low temperature, the hex-to-(1 × 1) activation barrier (E act = 1.3(3) eV) limits the lifting. At high temperature, oxygen adsorption energy (E ads = 1.6(2) eV) limits the lifting. The (1 × 1)-to-hex activation barrier (E hex = 0.41(14) eV) is also obtained from hex recovery kinetics. The pressure–temperature (PT) surface phase diagram obtained in this study shows three regions: hex at low P and T, (1 × 1) at high P and T, and coexistence of the hex and (1 × 1) at the intermediate P and T.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Ab Initio Predictions of Hexagonal Zr(B,C,N) Polymorphs for Coherent Interface Design

Density functional theory calculations are used to explore hexagonal (HX) NiAs-like polymorphs of Zr(B,C,N) and compare with corresponding Zr(B,C,N) Hagg-like face-centered cubic rocksalt (B1) phases. While all predicted compounds are mechanically stable according to the Born-Huang criteria, only HX Zr(C,N) are found dynamically stable from ab initio molecular dynamics simulations and lattice dynamics calculations. HX ZrN emerges as a candidate structure with ground state energy, elastic constants, and extrinsic mechanical parameters comparable with those of B1 ZrN. Ab initio band structure and semi-classical Boltzmann transport calculations predict a metallic character and a monotonic increase in electrical conductivity with the number of valence electrons. Electronic structure calculations indicate that the HX phases gain their stability and mechanical attributes by Zr d- non-metal p hybridization and by broadening of Zr d bands. Furthermore, it is shown that the HX ZrN phase provides a low-energy coherent interface model for connecting B1 ZrN domains, with significant energetic advantage over an atomistic interface model derived from high resolution transmission electron microscopy images. The ab initio characterizations provided herein should aid the experimental identification of non-Hagg-like hard phases. Furthermore, the results can also enrich the variety of crystalline phases potentially available for designing coherent interfaces in superhard nanostructured materials and in materials with multilayer characteristics.

36 MATERIALS SCIENCE↗