| 1. |
- Bykov, Maxim, et al.
(författare)
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High-Pressure Synthesis of Dirac Materials: Layered van der Waals Bonded BeN4 Polymorph
- 2021
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Ingår i: Physical Review Letters. - : AMER PHYSICAL SOC. - 0031-9007 .- 1079-7114. ; 126:17
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Tidskriftsartikel (refereegranskat)abstract
- High-pressure chemistry is known to inspire the creation of unexpected new classes of compounds with exceptional properties. Here, we employ the laser-heated diamond anvil cell technique for synthesis of a Dirac material BeN4. A triclinic phase of beryllium tetranitride tr-BeN4 was synthesized from elements at similar to 85 GPa. Upon decompression to ambient conditions, it transforms into a compound with atomic-thick BeN4 layers interconnected via weak van der Waals bonds and consisting of polyacetylene-like nitrogen chains with conjugated pi systems and Be atoms in square-planar coordination. Theoretical calculations for a single BeN4 layer show that its electronic lattice is described by a slightly distorted honeycomb structure reminiscent of the graphene lattice and the presence of Dirac points in the electronic band structure at the Fermi level. The BeN4 layer, i.e., beryllonitrene, represents a qualitatively new class of 2D materials that can be built of a metal atom and polymeric nitrogen chains and host anisotropic Dirac fermions.
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| 2. |
- Bykov, Maxim, et al.
(författare)
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High-pressure synthesis of ultraincompressible hard rhenium nitride pernitride Re-2(N-2)(N)(2) stable at ambient conditions
- 2019
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Ingår i: Nature Communications. - : NATURE PUBLISHING GROUP. - 2041-1723. ; 10
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Tidskriftsartikel (refereegranskat)abstract
- High-pressure synthesis in diamond anvil cells can yield unique compounds with advanced properties, but often they are either unrecoverable at ambient conditions or produced in quantity insufficient for properties characterization. Here we report the synthesis of metallic, ultraincompressible (K-0 = 428(10) GPa), and very hard (nanoindentation hardness 36.7(8) GPa) rhenium nitride pernitride Re-2(N-2)(N)(2). Unlike known transition metals pernitrides Re-2(N-2)(N)(2) contains both pernitride N-2(4-) and discrete N3- anions, which explains its exceptional properties. Re-2(N-2)(N)(2) can be obtained via a reaction between rhenium and nitrogen in a diamond anvil cell at pressures from 40 to 90 GPa and is recoverable at ambient conditions. We develop a route to scale up its synthesis through a reaction between rhenium and ammonium azide, NH4N3, in a large-volume press at 33 GPa. Although metallic bonding is typically seen incompatible with intrinsic hardness, Re-2(N-2)(N)(2) turned to be at a threshold for superhard materials.
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| 3. |
- Bykov, Maxim, et al.
(författare)
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Realization of an Ideal Cairo Tessellation in Nickel Diazenide NiN2: High-Pressure Route to Pentagonal 2D Materials
- 2021
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Ingår i: ACS Nano. - : AMER CHEMICAL SOC. - 1936-0851 .- 1936-086X. ; 15:8, s. 13539-13546
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Tidskriftsartikel (refereegranskat)abstract
- Most of the studied two-dimensional (2D) materials are based on highly symmetric hexagonal structural motifs. In contrast, lower-symmetry structures may have exciting anisotropic properties leading to various applications in nano-electronics. In this work we report the synthesis of nickel diazenide NiN2 which possesses atomic-thick layers comprised of Ni2N3 pentagons forming Cairo-type tessellation. The layers of NiN2 are weakly bonded with the calculated exfoliation energy of 0.72 J/m(2), which is just slightly larger than that of graphene. The compound crystallizes in the space group of the ideal Cairo tiling (P4/mbm) and possesses significant anisotropy of elastic properties. The single-layer NiN2 is a direct-band-gap semiconductor, while the bulk material is metallic. This indicates the promise of NiN2 to be a precursor of a pentagonal 2D material with a tunable direct band gap.
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| 4. |
- Bykov, Maxim, et al.
(författare)
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Stabilization of Polynitrogen Anions in Tantalum-Nitrogen Compounds at High Pressure
- 2021
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Ingår i: Angewandte Chemie International Edition. - : WILEY-V C H VERLAG GMBH. - 1433-7851 .- 1521-3773. ; 60:16, s. 9003-9008
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Tidskriftsartikel (refereegranskat)abstract
- The synthesis of polynitrogen compounds is of great importance due to their potential as high-energy-density materials (HEDM), but because of the intrinsic instability of these compounds, their synthesis and stabilization is a fundamental challenge. Polymeric nitrogen units which may be stabilized in compounds with metals at high pressure are now restricted to non-branched chains with an average N-N bond order of 1.25, limiting their HEDM performances. Herein, we demonstrate the synthesis of a novel polynitrogen compound TaN5 via a direct reaction between tantalum and nitrogen in a diamond anvil cell at circa 100 GPa. TaN5 is the first example of a material containing branched all-single-bonded nitrogen chains [N-5(5-)](infinity). Apart from that we discover two novel Ta-N compounds: TaN4 with finite N-4(4-) chains and the incommensurately modulated compound TaN2-x, which is recoverable at ambient conditions.
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| 5. |
- Bykova, Elena, et al.
(författare)
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Novel Class of Rhenium Borides Based on Hexagonal Boron Networks Interconnected by Short B-2 Dumbbells
- 2022
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Ingår i: Chemistry of Materials. - : American Chemical Society (ACS). - 0897-4756 .- 1520-5002. ; 34:18, s. 8138-8152
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Tidskriftsartikel (refereegranskat)abstract
- Transition metal borides are known due to their attractive mechanical, electronic, refractive, and other properties. A new class of rhenium borides was identified by synchrotron single-crystal X-ray diffraction experiments in laser-heated diamond anvil cells between 26 and 75 GPa. Recoverable to ambient conditions, compounds rhenium triboride (ReB3) and rhenium tetraboride (ReB4) consist of close-packed single layers of rhenium atoms alternating with boron networks built from puckered hexagonal layers, which link short bonded (similar to 1.7 angstrom) axially oriented B-2 dumbbells. The short and incompressible Re-B and B-B bonds oriented along the hexagonal c-axis contribute to low axial compressibility comparable with the linear compressibility of diamond. Sub-millimeter samples of ReB3 and ReB4 were synthesized in a large-volume press at pressures as low as 33 GPa and used for material characterization. Crystals of both compounds are metallic and hard (Vickers hardness, H-V = 34(3) GPa). Geometrical, crystal-chemical, and theoretical analysis considerations suggest that potential ReBx compounds with x > 4 can be based on the same principle of structural organization as in ReB3 and ReB4 and possess similar mechanical and electronic properties.
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| 6. |
- Bykova, Elena, et al.
(författare)
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Synthesis, crystal structure, and properties of stoichiometric hard tungsten tetraboride, WB4
- 2022
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Ingår i: Journal of Materials Chemistry A. - : ROYAL SOC CHEMISTRY. - 2050-7488 .- 2050-7496. ; 10:37, s. 20111-20120
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Tidskriftsartikel (refereegranskat)abstract
- Tungsten tetraboride has been known so far as a non-stoichiometric compound with a variable composition (e.g. WB4-x, WB4+x). Its mechanical properties could exceed those of hard tungsten carbide, which is widely used nowadays in science and technology. The existence of stoichiometric WB4 has not been proven yet, and its structure and crystal chemistry remain debatable to date. Here we report the synthesis of single crystals of the stoichiometric WB4 phase under high-pressure high-temperature conditions. The crystal structure of WB4 was determined using synchrotron single-crystal X-ray diffraction. In situ high-pressure compressibility measurements show that the bulk modulus of WB4 is 238.6(2) GPa for B = 5.6(0). Measurements of mechanical properties of bulk polycrystalline sub-millimeter size samples under ambient conditions reveal a hardness of similar to 36 GPa, confirming that the material falls in the category of superhard materials.
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| 7. |
- Dera, Przemyslaw, et al.
(författare)
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New type of possible high-pressure polymorphism in NiAs minerals in planetary cores
- 2013
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Ingår i: Physics and chemistry of minerals. - : Springer Science and Business Media LLC. - 0342-1791 .- 1432-2021. ; 40:2, s. 183-193
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Tidskriftsartikel (refereegranskat)abstract
- The nickel arsenide (B8(1)) and related crystal structures are among the most important crystallographic arrangements assumed by Fe and Ni compounds with light elements such as Si, O, S, and P, expected to be present in planetary cores. Despite the simple structure, some of these materials like troilite (FeS) exhibit complex phase diagrams and rich polymorphism, involving significant changes in interatomic bonding and physical properties. NiP (oP16) represents one of the two principal structure distortions found in the nickel arsenide family and is characterized by P-P bonding interactions that lead to the formation of P-2 dimers. In the current study, the single-crystal synchrotron X-ray diffraction technique, aided by first principles density functional theory (DFT) calculations, has been applied to examine the compression behavior of NiP up to 30 GPa. Two new reversible displacive phase transitions leading to orthorhombic high-pressure phases with Pearson symbols oP40 and oC24 were found to occur at approximately 8.5 and 25.0 GPa, respectively. The oP40 phase has the primitive Pnma space group with unit cell a = 4.7729(5) , b = 16.6619(12) , and c = 5.8071(8) at 16.3(1) GPa and is a superstructure of the ambient oP16 phase with multiplicity of 2.5. The oC24 phase has the acentric Cmc2(1) space group with unit cell a = 9.695(6) , b = 5.7101(9) , and c = 4.7438(6) at 28.5(1) GPa and is a superstructure of the oP16 phase with multiplicity of 1.5. DFT calculations fully support the observed sequence of phase transitions. The two new phases constitute logical next stages of P sublattice polymerization, in which the dilution of the P-3 units, introduced in the first high-pressure phase, decreases, leading to compositions of Ni-20(P-3)(4)(P-2)(4) and Ni-12(P-3)(4), and provide important clues to understanding of phase relations and transformation pathways in the NiAs family.
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| 8. |
- Ji, Cheng, et al.
(författare)
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Crystallography of low Z material at ultrahigh pressure : Case study on solid hydrogen
- 2020
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Ingår i: Matter and Radiation at Extremes. - : American Institute of Physics (AIP). - 2468-2047 .- 2468-080X. ; 5:3
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Tidskriftsartikel (refereegranskat)abstract
- Diamond anvil cell techniques have been improved to allow access to the multimegabar ultrahigh-pressure region for exploring novel phenomena in condensed matter. However, the only way to determine crystal structures of materials above 100 GPa, namely, X-ray diffraction (XRD), especially for low Z materials, remains nontrivial in the ultrahigh-pressure region, even with the availability of brilliant synchrotron X-ray sources. In this work, we perform a systematic study, choosing hydrogen (the lowest X-ray scatterer) as the subject, to understand how to better perform XRD measurements of low Z materials at multimegabar pressures. The techniques that we have developed have been proved to be effective in measuring the crystal structure of solid hydrogen up to 254 GPa at room temperature [C. Ji et al., Nature 573, 558–562 (2019)]. We present our discoveries and experiences with regard to several aspects of this work, namely, diamond anvil selection, sample configuration for ultrahigh-pressure XRD studies, XRD diagnostics for low Z materials, and related issues in data interpretation and pressure calibration. We believe that these methods can be readily extended to other low Z materials and can pave the way for studying the crystal structure of hydrogen at higher pressures, eventually testing structural models of metallic hydrogen.
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| 9. |
- Ji, Cheng, et al.
(författare)
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Stability of Ar(H2)2 to 358 GPa
- 2017
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Ingår i: Proceedings of the National Academy of Sciences of the United States of America. - : Proceedings of the National Academy of Sciences. - 0027-8424 .- 1091-6490. ; 114:14, s. 3596-3600
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Tidskriftsartikel (refereegranskat)abstract
- "Chemical precompression" through introducing impurity atoms into hydrogen has been proposed as a method to facilitate metallization of hydrogen under external pressure. Here we selected Ar(H-2)(2), a hydrogen-rich compound with molecular hydrogen, to explore the effect of "doping" on the intermolecular interaction of H-2 molecules and metallization at ultrahigh pressure. Ar(H-2)(2) was studied experimentally by synchrotron X-ray diffraction to 265 GPa, by Raman and optical absorption spectroscopy to 358 GPa, and theoretically using the density-functional theory. Our measurements of the optical bandgap and the vibron frequency show that Ar(H-2)(2) retains 2-eV bandgap and H-2 molecular units up to 358 GPa. This is attributed to reduced intermolecular interactions between H-2 molecules in Ar(H-2)(2) compared with that in solid H-2. A splitting of the molecular vibron mode above 216 GPa suggests an orientational ordering transition, which is not accompanied by a change in lattice symmetry. The experimental and theoretical equations of state of Ar(H-2)(2) provide direct insight into the structure and bonding of this hydrogen-rich system, suggesting a negative chemical pressure on H-2 molecules brought about by doping of Ar.
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| 10. |
- Ji, Cheng, et al.
(författare)
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Ultrahigh-pressure isostructural electronic transitions in hydrogen
- 2019
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Ingår i: Nature. - : Springer Science and Business Media LLC. - 0028-0836 .- 1476-4687. ; 573:7775, s. 558-562
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Tidskriftsartikel (refereegranskat)abstract
- High-pressure transitions are thought to modify hydrogen molecules to a molecular metallic solid and finally to an atomic metal(1), which is predicted to have exotic physical properties and the topology of a two-component (electron and proton) superconducting superfluid condensate(2,3). Therefore, understanding such transitions remains an important objective in condensed matter physics(4,5). However, measurements of the crystal structure of solid hydrogen, which provides crucial information about the metallization of hydrogen under compression, are lacking for most high-pressure phases, owing to the considerable technical challenges involved in X-ray and neutron diffraction measurements under extreme conditions. Here we present a single-crystal X-ray diffraction study of solid hydrogen at pressures of up to 254 gigapascals that reveals the crystallographic nature of the transitions from phase I to phases III and IV. Under compression, hydrogen molecules remain in the hexagonal close-packed (hcp) crystal lattice structure, accompanied by a monotonic increase in anisotropy. In addition, the pressure-dependent decrease of the unit cell volume exhibits a slope change when entering phase IV, suggesting a second-order isostructural phase transition. Our results indicate that the precursor to the exotic two-component atomic hydrogen may consist of electronic transitions caused by a highly distorted hcp Brillouin zone and molecular-symmetry breaking.
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| 11. |
- Laniel, Dominique, et al.
(författare)
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High-Pressure Synthesis of the beta-Zn3N2 Nitride and the alpha-ZnN4 and beta-ZnN4 Polynitrogen Compounds
- 2021
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Ingår i: Inorganic Chemistry. - : AMER CHEMICAL SOC. - 0020-1669 .- 1520-510X. ; 60:19, s. 14594-14601
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Tidskriftsartikel (refereegranskat)abstract
- High-pressure nitrogen chemistry has expanded at a formidable rate over the past decade, unveiling the chemical richness of nitrogen. Here, the Zn-N system is investigated in laser-heated diamond anvil cells by synchrotron powder and single-crystal X-ray diffraction, revealing three hitherto unobserved nitrogen compounds: beta-Zn3N2, alpha-ZnN4, and beta-ZnN4, formed at 35.0, 63.5, and 81.7 GPa, respectively. Whereas beta-Zn3N2 contains the N3- nitride, both ZnN4 solids are found to be composed of polyacetylene-like [N-4](infinity)(2-) chains. Upon the decompression of beta-ZnN4 below 72.7 GPa, a first-order displacive phase transition is observed from beta-ZnN4 to alpha-ZnN4. The alpha-ZnN4 phase is detected down to 11.0 GPa, at lower pressures decomposing into the known alpha-Zn3N2 (space group Ia (3) over bar) and N-2. The equations of states of beta-ZnN4 and alpha-ZnN4 are also determined, and their bulk moduli are found to be K-0 = 126(9) GPa and K-0 = 76(12) GPa, respectively. Density functional theory calculations were also performed and provide further insight into the Zn-N system. Moreover, comparing the Mg-N and Zn-N systems underlines the importance of minute chemical differences between metal cations in the resulting synthesized phases.
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| 12. |
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| 13. |
- Shen, Guoyin, et al.
(författare)
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Effect of helium on structure and compression behavior of SiO2 glass
- 2011
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Ingår i: Proceedings of the National Academy of Sciences of the United States of America. - : Proceedings of the National Academy of Sciences. - 0027-8424 .- 1091-6490. ; 108:15, s. 6004-6007
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Tidskriftsartikel (refereegranskat)abstract
- The behavior of volatiles is crucial for understanding the evolution of the Earth's interior, hydrosphere, and atmosphere. Noble gases as neutral species can serve as probes and be used for examining gas solubility in silicate melts and structural responses to any gas inclusion. Here, we report experimental results that reveal a strong effect of helium on the intermediate range structural order of SiO2 glass and an unusually rigid behavior of the glass. The structure factor data show that the first sharp diffraction peak position of SiO2 glass in helium medium remains essentially the same under pressures up to 18.6 GPa, suggesting that helium may have entered in the voids in SiO2 glass under pressure. The dissolved helium makes the SiO2 glass much less compressible at high pressures. GeO2 glass and SiO2 glass with H-2 as pressure medium do not display this effect. These observations suggest that the effect of helium on the structure and compression of SiO2 glass is unique.
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