Elena Bykova, Alexander A. Tsirlin, Huiyang Gou, Leonid Dubrovinsky, Natalia Dubrovinskaia
A first cobalt boride with the Co:B ratio below 1:1, Co5B16, was synthesized under high-pressure high-temperature conditions. It has a unique orthorhombic structure (space group Pmma, a = 19.1736(12), b = 2.9329(1), and c = 5.4886(2) Å, R1 (all data) = 0.037). The material is hard, paramagnetic, with a weak temperature dependence of magnetic susceptibility.
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Discovery of superconductivity in technetium-borides at moderate pressures
该研究通过结构搜索在中等压强下发现TcB和TcB₂等新型超导锝硼化物，其超导性源于锝原子振动与4d电子耦合，为探索过渡金属硼化物超导体开辟了新方向。
Using density functional theory (DFT), the structural, mechanical, electronic, thermal, and optical properties of Hf2AB (A = Pb, Bi) borides were studied, considering the pressure effect up to 50 GPa. The lattice constants were found to be decreased with increasing pressure wherein the lattice constants at 0 GPa agree well with the reported values. The stability (mechanical and dynamical) of the titled compounds at different pressures was checked. The mechanical behavior was disclosed considering the bulk modulus, shear modulus, Youngs modulus, Pugh ratio, Poissons ratio, and hardness paramete…
Design rules for industrial-scale sintering of UB4-UBC composites with high uranium density
研究通过工业级硼碳热还原法合成UB4-UBC复合材料，利用原位XRD和TGA分析其结构演变与氧化行为，发现其铀含量高且高温氧化性能优异，有望成为改进的铀硼化物燃料形式。
High-throughput screening for boride superconductors
本研究利用密度泛函计算和快冻结声子方法高通量筛选硼化物超导体，发现23个稳定候选物，其中三元硼化物Ta(MoB)2的最高超导温度约12K，并证实了硼化物体系结构基元的多样性。
We have recently identified metal-sandwich (MS) crystal structures and shown with ab initio calculations that the MS lithium monoboride phases are favored over the known stoichiometric ones under hydrostatic pressure [Phys. Rev. B 73, 180501(R) (2006)]. According to previous studies synthesized lithium monoboride tends to be boron-deficient, however the mechanism leading to this phenomenon is not fully understood. We propose a simple model that explains the experimentally observed off-stoichiometry and show that compared to such boron-deficient phases the MS-LiB compounds still have lower form…
Based on density functional theory, we have systematically studied the structural stability, mechanical properties and chemical bonding of the transition metal borides M3B4 (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) for the first time. All the present studied M3B4 have been demonstrated to be thermodynamically and mechanically stable. The bulk modulus, shear modulus, Young's modulus, Poisson's ratio, microhardness, Debye temperature and anisotropy have been derived for ideal polycrystalline M3B4 aggregates. In addition, the relationship between Debye temperature and microhardness has been discus…
The study of high pressure (2 GPa) synthesized MgB2-based materials allows us to conclude that higher borides (with near MgB12 stoichiometry) and oxygen-enriched Mg-B-O inclusions can be pinning centers in nanostructural magnesium diboride matrix (with average grain sizes of 15-37 nm). It has been established that additions of Ti or SiC as well as manufacturing temperature can affect the size, amount and distribution of these inclusions in the material structure and thus, influence critical current density. The superconducting behavior of materials with near MgB12 stoichiometry of matrix is di…
We report here ab initio density functional theory (DFT) calculations of structural, elastic, Peierls stress, thermodynamic and optical properties of RRh3B (R = Y, Zr and Nb) using the plane wave psedudopotential method. The materials possess better ductile behavior in comparison with a selection of layered MAX phases but the anisotropy is strong, particularly in NbRh3B. The Peierls stress, approximately 3-4 times larger than in MAX phases, show that dislocation movement may follow but with much reduced occurrences compared to MAX phases. The temperature and pressure dependence of bulk modulus…
Pressure induced evolution of anisotropic superconductivity and Fermi surface nesting in a ternary boride
研究三元硼化物Ta(MoB)₂在压力下的超导性和费米面嵌套演变，发现压力导致费米面拓扑变化和超导性稳定化。
Pressure-Driven Evolution of the Physical Properties of Layered Y2GaB and Y2InB MAB Phases: A Comparative First-Principles Study
本研究通过第一性原理计算对比了Y₂GaB和Y₂InB MAB相在0至20 GPa压力下的多方面性质，确定了Y₂GaB的稳定压力窗口，明确了二者的键合、电子等性质差异及结构-性质关系。
Since the discovery of superconductivity in MgB2 (Tc ~ 39 K), the search for superconductivity in related materials with similar structures or ingredients has never stopped. Although about 100 binary borides have been explored, only few of them show superconductivity with relatively low Tc. In this work, we report the discovery of superconductivity up to 32 K in MoB2 under pressure which is the highest Tc in transition-metal borides. Although the Tc can be well explained by theoretical calculations in the framework of electron-phonon coupling, the d-electrons and phonon modes of transition met…
Two new ternary borides $TM$$_7$Fe$_3$B$_8$ ($TM$ = Nb, Ta) were synthesized by high-temperature thermal treatment of samples obtained by arc-melting. This new type of structure with space group $P$6/$mmm$, comprises $TM$ slabs containing isolated planar hexagonal [B$_6$] rings and iron centered $TM$ columns in a Kagome type of arrangement. Chemical bonding analysis in Nb$_7$Fe$_3$B$_8$ by means of the electron localizability approach reveals two-center interactions forming the Kagome net of Fe and embedded B, while weaker multicenter bonding present between this net and Nb atoms. Magnetic sus…
Discovery of a new magnesium iron boride Mg4Fe1.1B13.9 in the Mg-Fe-B-N system
在Mg-Fe-B-N四元体系中发现新富硼三元相Mg4Fe1.1B13.9，明确其晶体结构与合成条件，为多组分体系新型硼化物定向合成提供新见解。
Modern compound prediction methods can efficiently screen large numbers of crystal structure phases and direct the experimental search for new materials. One of the most challenging problems in alloy theory is the identification of stable phases with a never seen prototype; such predictions do not always follow rational strategies. While performing ab initioa data mining of intermetallic compounds we made an unexpected discovery: even in such a well-studied class of systems as metal borides there are previously unknown layered phases comparable in energy to the existing ones. With ab initio ca…
The search of new superhard materials has received a strong impulse by industrial demands for low-cost alternatives to diamond and $c$-BN, such as metal borides. In this Letter we introduce a new family of superhard materials, "fused borophenes", containing 2D boron layers which are interlinked to form a 3D network. These materials, identified through a high-throughput scan of BxC1-x structures, exhibit Vicker's hardnesses comparable to those of the best commercial metal borides. Due to their low formation enthalpies, fused borophenes could be synthesized by high-temperature methods, starting …
First-principles density-functional method is used to study the recently high-pressure synthesized compound PtC. It is confirmed by our calculations that the platinum carbide has a zinc-blende ground-state phase at zero pressure and the rock-salt structure is a high-pressure phase. The theoretical transition pressure from zinc-blende to rock-salt is determined to be 52GPa. Furthermore, our calculation shows the possibility that the experimentally synthesized PtC by Ono et al. under high pressure condition might undergo a transition from rock-salt structure to zinc-blende after the pressure que…
The present review covers the production of new materials under high pressures. A primary limitation on the use of pressures higher than 1 GPa is a small volume and mass of a produced material. Therefore, despite an extremely wide range of new high-pressure synthesized substances with unique properties, synthesis on an commercial scale is applied up to now only to obtain superhard materials, this real treasure of today's industry. At the same time, high-pressure experiments often give material scientists a hint at what new intriguing substances can exist in principle. This is true for new supe…
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 …
A filled skutterudite, La$_{0.5}$Rh$_4$Sb$_{12}$, with a lattice constant of 9.284(2) Å was synthesized using a high-pressure technique. The electrical resistivity showed semiconducting behavior and the energy gap was estimated to be more than 0.08 eV. Magnetic susceptibility measurements indicated temperature-independent diamagnetism, which originates from Larmor diamagnetism. The electrical properties of this compound are more similar to those of the La$_{0.5}$Rh$_4$As$_{12}$ semiconductor with an energy gap of 0.03 eV than to those of the La$_{0.6}$Rh$_4$P$_{12}$ superconductor.
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…
Super-hard and superconducting boron clathrates in the prediction of U-B compounds
本研究通过第一性原理计算预测了高压下具有超导性和超硬性的U-B化合物，其中C2/m-B6的硬度达49-53 GPa，C2/m-B12的临界温度为16.12 K。
Electrotarnsport and magnetic properties of new phases in the system Cr-GaSb were studied. The samples were prepared by high-pressure (P=6-8 GPa) high-temperature treatment and identified by x-ray diffraction and scanning electron microscopy (SEM). One of the CrGa$_2$Sb$_2$ phases with an orthorhombic structure $Iba2$ has a combination of ferromagnetic and semiconductor properties and is potentially promising for spintronic applications. Another high-temperature phase is paramagnetic and identified as tetragonal $I4/mcm$.
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 crystalline structures of lanthanum tetraboride, LaB4, under pressure are investigated using a genetic algorithm method coupled with first-principles calculations. We find two low-enthalpy phases for LaB4 as the thermodynamic ground state up to 200 GPa: a phase previously observed in experiments (P4/mbm) and a novel orthorhombic phase (Pnma-I). The P4/mbm phase transforms to the Pnma-I phase at around 106 GPa, accompanied by breakage of the B-octahedron. The P4/mbm phase of LaB4 exhibits a high hardness (30.5 GPa) at ambient conditions, which is comparable to that of the hard material B4C.…
We report synthesis of Cd substituted ZnO nanostructures (Zn1-xCdxO with x upto \approx .09) by high pressure solution growth method. The synthesized nanostructures comprise of nanocrystals that are both particles (~ 10-15 nm) and rods which grow along (002) direction as established by Transmission electron microscope (TEM) and X-ray diffraction (XRD) analysis. Rietveld analysis of the XRD data shows monotonous increase of the unit cell volume with the increase of Cd concentration. The optical absorption as well as the photoluminescence (PL) shows red shift on Cd substitution. The line width o…
We report on the high-pressure synthesis of novel nano- and microcrystalline high-quality diamonds with luminescent Ge-related centers. Observation of the four-line fine structure in luminescence at 2 eV (602 nm) at temperatures below 80 K manifests a high quality of diamonds. We demonstrate germanium and carbon isotope shifts in the fine structure of luminescence at 602 nm and its vibrational sideband which allows us to unambiguously associate the center with the germanium impurity entering into the diamond lattice. We show that there are two ground-state energy levels with the separation of …
Pseudosymmetry in Tetragonal Perovskite SrIrO$_3$ Synthesized under High Pressure
本研究以常压畸变6H结构单斜相SrIrO$_3$为前驱体，高压合成出四方钙钛矿结构SrIrO$_3$，通过衍射、磁性和电输运测量表征了其结构与物性，揭示了氧缺陷、自旋轨道耦合等对其行为的影响。
Diamond properties down to the quantum-size region are still poorly understood. High-pressure high-temperature (HPHT) synthesis from chloroadamantane molecules allows precise control of nanodiamond size. Thermal stability and optical properties of nanodiamonds with sizes spanning range from $<$1 to 8 nm are investigated. It is shown that hypothesis about enhanced thermal stability of nanodiamonds smaller than 2 nm is incorrect. The most striking feature in IR absorption of these samples is the appearance of an enhanced transmission band near the diamond Raman mode (1332 cm$^{-1}$). Following p…
Two sets of samples were synthesized at 3.5 GPa near the point of C60 cage collapse at different annealing times. A clear structural transformation from mixture of C60 polymeric phases to graphite-like hard carbon phase was confirmed by X-ray diffraction and Raman spectroscopy. Magnetic force microscopy and superconducting quantum interference device were used to characterize the magnetic properties of the synthesized samples. We found that the sample preparation conditions used in this study are not suitable to produce bulk magnetic carbon.
Nano-polycrystalline diamond (NPD) and nanotwinned diamond (NtD) were successfully synthesized in multi-anvil high pressure apparatus at high pressure and high temperature (HPHT) conditions using precursors of onion carbons. We found that the choices of distinct onion carbons with hollow or multi-cored microstructures lead to the synthesis of different diamond products of NPD or NtD ones. High quality NtD with an average twin size of 6.8 nm has been synthesized whose Vickers hardness reaches as high as 180 GPa as measured by indentation hardness experiment. The existence of stacking faults oth…
X-ray diffraction and Raman scattering measurements, and first-principles calculations are performed to search for the formation of NaCl-hydrogen compound. When NaCl and H$_{2}$ mixture is laser-heated to above 1500 K at pressures exceeding 40 GPa, we observed the formation of NaClH$_{\textit{x}}$ with $\textit{P}$6$_{3}$/$\textit{mmc}$ structure which accommodates H$_{2}$ molecules in the interstitial sites of NaCl lattice forming ABAC stacking. Upon the decrease of pressure at 300 K, NaClH$_\textit{x}$ remains stable down to 17 GPa. Our calculations suggest the observed NaClH$_{\textit{x}}$ …
We calculate the lattice thermal conductivities of the pyrite-type ZnSe2 at pressures of 0 and 10 GPa using the linearized phonon Boltzmann transport equation. We obtain a very low value [0.69 W/(mK) at room temperature at 0 GPa], comparable to the best thermoelectric materials. The vibrational spectrum is characterized by the isolated high-frequency optical phonon modes due to the stretching of Se-Se dimers and low-frequency optical phonon modes due to the rotation of Zn atoms around these dimers. The low-frequency optical phonon modes are characterized by a strong anharmonicity and will subs…
We present ab initio density-functional study of the noncentrosymmetric B20-type phase of RhGe, which is not found in nature and can be synthesized only at extreme pressures and temperatures. The structural, thermodynamic, electronic, lattice-dynamical, and transport properties of B20-RhGe are calculated, and their evolution with increasing pressure is traced. The temperature dependence of the charge and heat transport properties is evaluated within the semi-classical Boltzmann approach. Using the quasi-harmonic approximation, we determine the range of pressures and temperatures, in which B20-…
Enhanced Curie temperature and room-temperature 50-nm skyrmions achieved in hexagonal ferromagnet Mn5Ge3+x synthesized via a high-pressure method
研究通过高压合成技术提高Mn5Ge3+x晶体居里温度，实现室温下50nm斯格明子的稳定性，利用微磁模拟和磁输运测量等方法，展现其在自旋电子器件应用中的潜力，包括对单个斯格明子的电学操纵和检测。
Discovery of novel magnetic Y-Mn-B compounds via advanced machine learning guided framework
本研究开发机器学习辅助发现框架，筛选出新型稳定/亚稳Y-Mn-B硼化物，发现Mn链相保留可观磁矩与铁磁有序，证实过渡金属取代可恢复磁性，为新型稀土永磁材料设计提供新路径。
In the present work we have proposed the method that allows one to easily estimate hardness and bulk modulus of known or hypothetical solid phases from the data on Gibbs energy of atomization of the elements and corresponding covalent radii. It has been shown that hardness and bulk moduli of compounds strongly correlate with their thermodynamic and structural properties. The proposed method may be used for a large number of compounds with various types of chemical bonding and structures; moreover, the temperature dependence of hardness may be calculated, that has been performed for diamond and…
Bulk MgB2 - based materials with the following critical current densities (jc) in 1 T field: 570 kA/cm^2 at 10 K, 350 kA/cm^2 at 20 K and 40 kA/cm^2 at 30 K and in 10 T field: 650 A/cm^2 at 10 K have been high-pressure (HP) synthesized from Mg and B with 2 - 10 wt.% addition of Ta. In synthesis and sintering process Ta plays the role of an absorbent of impurity gases (hydrogen, nitrogen, etc.) and forms Ta2H, TaH, TaN0.1, etc., thus promotes the reduction of MgH2 in Mg-B-O-matrix phase, as well as, the impurity nitrogen and oxygen in Mg-B grains (black MgB2 single crystals distributed over the…
The recent discovery of superconductivity up to 32 K in the pressurized MoB2 reignites the interests in exploring high-Tc superconductors in transition-metal diborides. Inspired by that work, we turn our attention to the 5d transition-metal diborides. Here we systematically investigate the responses of both structural and physical properties of WB2 and ReB2 to external pressure, which possess different types of boron layers. Similar to MoB2, the pressure-induced superconductivity was also observed in WB2 above 60 GPa with a maximum Tc of 15 K at 100 GPa, while no superconductivity was detected…
Superconductivity in In-doped AgPbBiTe3 compounds synthesized by high-pressure synthesis
本文通过高压合成制备In掺杂AgPbBiTe3化合物，发现x=0.2-0.5时出现超导，最高Tc为2.8 K（x=0.4），并揭示In+3掺杂引入电子载流子。
p-type Ce1.05Fe4Sb12.04 filled skutterudites with much improved thermoelectric properties have been synthesized by rapidly converting nearly amorphous ribbons into crystalline pellets under pressure. It is found that this process greatly suppresses grain growth and second phase formation/segregation, and hence results in the samples consisting of nano-sized grains with strongly-coupled grain boundaries, as observed by transmission electron microscopy. The room temperature carrier mobility in these samples is significantly higher (nearly double) than those in the samples of the same starting co…
Magnetic structures of metastable perovskites ScCrO3, InCrO3 and TlCrO3, stabilized under high-pressure and high-temperature conditions, have been studied by neutron powder diffraction. Similar to the other orthochromites LnCrO3 (Ln=lanthanide or Y), these materials crystallize into the orthorhombic structure with Pnma10 symmetry. The spin configuration of the metastable perovskites has been found to be C-type, contrasting with the G-type structure usually observed in LnCrO3. First-principles calculations demonstrate that the Ctype structure found in ScCrO3 and InCrO3 is attributed to a ferrom…
Prediction of fully metallic σ-bonded boron framework induced high superconductivity above 100 K in thermodynamically stable Sr2B5 at 40 GPa
本研究通过第一性原理结构搜索，发现在40 GPa下热力学稳定的F43m Sr2B5因全金属σ键合硼框架与E声子模式强耦合，具有约100 K的高温超导性，为设计新型高超导硼化物提供了典型结构。
Electronic structure and oxidation states in high-pressure synthesized isostructural CeCN$_5$ and TbCN$_5$
通过DFT计算研究了重压合成的等结构CeCN₅和TbCN₅的电子性质，发现其氧化态不同导致电子性质差异，前者为绝缘体，后者为金属。
Investigation of the Pressure Dependent Physical Properties of MAX Phase Ti2AlX (X = B, C, and N) Compounds: A First-Principles Study
本文首次应用密度泛函理论（DFT）研究了新合成的Ti2AlX（X = B、C和N）MAX相化合物的物理性质及其随压力变化的依赖关系。
It was predicted that solid metallic hydrogen can be obtained if solid molecular hydrogen is pressured to high pressure at low temperature about 80 years ago. Furthermore, the solid metallic hydrogen was theoretically predicted to show superconductivity at room temperature. In addition, surprising prediction was made that the solid metallic hydrogen is a metastable metal with a potential barrier of 1 eV. This prediction implies that the solid metallic hydrogen remains in the metallic solid phase state even after it is released from high pressure. Shock compression synthesized liquid metallic h…
Two boron-rich chalcogenides B12S and B12Se isostructural to α-rhombohedral boron were synthesized by chemical reaction of the elements at high-pressure - high-temperature conditions. The crystal structures and stoichiometries of both compounds were confirmed by Rietveld refinement and elemental analysis. The experimental Raman spectra of B12S and B12Se were investigated for the first time. All observed Raman bands have been attributed to the theoretically calculated phonon modes, and the mode assignment has been performed.
The resistance of chemically synthesized polypyrrole (PPy) thin films is investigated as a function of the pressure of various gases as well as of the film thickness. A physical, piezoresistive response is found to coexist with a chemical response if the gas is chemically active, like, e.g., oxygen. The piezoresistance is studied separately by exposing the films to the chemically inert gases such as nitrogen and argon. We observe that the character of the piezoresistive response is a function not only of the film thickness, but also of the pressure. Films of a thickness below 70 nm show a decr…
The control of the crystalline phases of the nanoparticles grown in a direct-current transferred-arc plasma-assisted reactor is reported. The crystalline phases of the as synthesized nanoparticles are shown to critically depend on the operating gas pressure. The paper reports about the change in the crystalline phases of three distinct compounds namely aluminium oxide (Al2O3), aluminium nitride (AlN) and iron oxide (FexOy). The major outcome of the present work is that the phases having higher defect densities are more probable to form at the sub-atmospheric operating pressure. The variations …
Tungstite (WO3.H2O) nanoparticles were synthesized using a simple and inexpensive low temperature and low pressure hydrothermal method by adding hydrochloric acid to diluted sodium tungstate solutions (Na2WO4.2H2O) at temperatures below 5oC. A heat treatment at temperatures at or above 300oC resulted in a phase transformation to monoclinic WO3, while preserving the nanoparticles morphology. The products were characterized using powder x-ray diffraction, transmission electron microscopy (including electron energy-loss spectroscopy and electron diffraction) and x-ray photoelectron spectroscopy.
We report the high-pressure synthesis of novel superconductor MgB$_2$ and some related compounds. The superconducting transition temperature of our samples of MgB$_2$ is equal to 36.6 K. The MgB$_2$ lattice parameters determined via X-ray diffraction are in excellent agreement with results of our ab initio calculations. The time-differential perturbed angular correlation (TDPAC) experiments demonstrate a small increase in quadrupole frequency of $^111$Cd probe with decreasing temperature from 293 to 4.2 K. The electric field gradient (EFG) at the B site calculated from first principles is in f…
Pressure-induced structural disordering and anomalous pressure-volume behaviour in high-entropy zirconates
本文利用SR-XRD研究了不同粒径高熵锆酸盐纳米粉体的高压行为，发现其在约7至15 GPa出现反常P-V行为，该现象主要源于多面体畸变，且随粒径增大而减弱。
Series of metastable Me1-xZnxO solid solutions (Me = Ni2+, Co2+, Fe2+, Mn2+) with the rocksalt (rs) crystal structure have been synthesized from the binary oxides by quenching from 7.7 GPa and 1450-1650 K. Phase composition of the samples, as well as structural properties and stoichiometry of synthesized solid solutions have been studied by X-ray powder diffraction, both conventional and with synchrotron radiation. The widest (0.3 \leq x \leq 0.8) composition range of the existence of individual rock-salt solid solution has been established for the NiO-ZnO system. The bulk rs-Co1-xZnxO, rs-Fe1…
We report a high-pressure high-temperature synthesis of several millimeter-sized samples of bulk graphanes with the composition C-H(D) from benzene and graphene-derivative C-H-N$_{0.2}$ from pyridine. X-ray diffraction, transmission electron microscopy, and infrared spectroscopy of new materials reveal relatively large (several nanometers in size) crystalline grains of an sp3-bonded graphane lattice (3-cycle-4-step, the orthorhombic structure with Pbca space group and parameters a = 9.5-9.8, b = 8.9-9.1, c = 17.1-17.3 $Å$). The main hydrogen groups in samples are C-H groups connected by alipha…
Metastable LiMeO2-ZnO (Me = Fe3+, Ti3+) solid solutions with rock salt crystal structure have been synthesized by solid state reaction of ZnO with LiMeO2 complex oxides at 7.7 GPa and 1350-1450 K. Structure, phase composition, thermal stability and thermal expansion of the recovered samples have been studied by X-ray diffraction with synchrotron radiation. At ambient pressure rock salt LiMeO2-ZnO solid solutions are kinetically stable up to 670-800 K depending on the composition.
The recent discovery of room temperature superconductivity (283 K) in carbonaceous sulfur hydride (C-S-H) has attracted lots of interests in ternary hydrogen rich materials. In this report, ternary hydride P-S-H has been synthesized through photochemical reaction from elemental sulfur (S), phosphorus (P) and molecular hydrogen (H2) at high pressures and room temperature. The Raman spectroscopy under pressure shows that H2S and PH3 compounds are synthesized after laser heating at 0.9 GPa and a ternary van der Waals compound P-S-H is synthesized with a further compression to 4.6 GPa. The P-S-H c…
Raman spectra of rhombohedral boron monosulfide (r-BS) were measured under pressures up to 34 GPa at room temperature. No pressure-induced structural phase transition was observed, while strong pressure shift of Raman bands towards higher wavenumbers has been revealed. IR spectroscopy as a complementary technique has been used in order to completely describe the phonon modes of r-BS. All experimentally observed bands have been compared with theoretically calculated ones and modes assignment has been performed. r-BS enriched by 10B isotope was synthesized, and the effect of boron isotopic subst…
The complete set of structural parameters of the new series of compounds NiNb$_{2-x}$V$_x$O$_6$ ($0\leq x \leq 2$) with the unusual columbite-type structure is presented here. In the samples containing vanadium, this crystalline structure was stabilized by synthesis in conditions of high pressure and high temperature. Here we report here the first Raman spectrum for the NiV$_2$O$_6$-\textsl{Pbcn} polymorph and extend the list of the previously observed modes for the NiNb$_2$O$_6$. The evolution of the vibrational Raman spectrum produced when the vanadium is substituted for niobium along the se…
We present first-principles density functional theory (DFT) investigations of mechanical, thermodynamic and optical properties of synthesized inverse-perovskites Sc3InX (X = B, C, N). The elastic constants at zero pressure and temperature are calculated and the anisotropic behavior of the compounds is illustrated. All the three materials are shown to be brittle in nature. The computed Peierls stress, approximately 3 to 5 times larger than of a selection of MAX phases, show that dislocation movement may follow but with much reduced occurrences compared to these MAX phases. The Mulliken bonding …
Superconductivity of 30.4 K and its Reemergence under Pressure in Fe1.11Se Synthesized via Ion-exchange and De-intercalation Reaction
通过离子交换和脱插层反应合成Fe1.11Se，发现其在30.4 K下表现出超导性，并在压力下重现，揭示间隙Fe对超导性质的影响。
Only several compounds bearing Ag(II) cation and other transition metal cation have been known. Herein, we predict stability and crystal structures of hypothetical ternary silver(II) fluorides with copper, nickel and cobalt in 1:1 stoichiometry at pressure range from 0 GPa up to 20 GPa within the frame of Density Functional Theory. Calculations show that AgCoF4 could be synthesized already at ambient conditions but this compound would host diamagnetic Ag(I) and high-spin Co(III). However, at increased pressure ternary fluorides of Ag(II) featuring Cu and Ni could be synthesized, in the pressur…
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