Pressure-induced phase transitions in single-crystalline Cu_4Bi_4S_9 nanoribbons

In situ angle dispersive synchrotron X-ray diffraction and Raman scattering measurements under pressure are em- ployed to study the structural evolution of Cu4Bi4S9 nanoribbons, which are fabricated by using a facile solvothermal method. Both experiments show that a structural phase transition occurs near 14.5 GPa, and there is a pressure-induced re- versible amorphization at about 25.6 GPa. The electrical transport property of a single Cu4Bi4S9 nanoribbon under different pressures is also investigated.

Pressure-induced structural,electronic,and superconducting phase transitions in TaSe_(3)

TaSe_(3)has garnered significant research interests due to its unique quasi-one-dimensional crystal structure,which gives rise to distinctive properties.Using crystal structure search and first-principles calculations,we systematically investigated the pressure-induced structural and electronic phase transitions of quasi-one-dimensional TaSe_(3)up to 100 GPa.In addition to the ambient pressure phase(P2_(1)/m-I),we identified three high-pressure phases:P2_(1)/m-II,Pnma,and Pmma.For the P2_(1)/m-I phase,the inclusion of spin-orbit coupling(SOC)results in significant SOC splitting and changes in the band inversion characteristics.Furthermore,band structure calculations for the three high-pressure phases indicate metallic natures,and the electron localization function suggests ionic bonding between Ta and Se atoms.Our electron-phonon coupling calculations reveal a superconducting critical temperature of approximately 6.4 K for the Pmma phase at 100 GPa.This study provides valuable insights into the high-pressure electronic behavior of quasi-one-dimensional TaSe_(3).

High-pressure investigations on the isostructural phase transition and metallization in realgar with diamond anvil cells

The high-pressure structural,vibrational and electrical properties for realgar were investigated by in-situ Raman scattering and electrical conductivity experiments combined with first-principle calculations up to~30.8 GPa.It was verified that realgar underwent an isostructural phase transition at~6.3 GPa and a metallization at a higher pressure of~23.5 GPa.The isostructural phase transition was well evidenced by the obvious variations of Raman peaks,electrical conductivity,crystal parameters and the As–S bond length.The phase transition of metallization was in closely associated with the closure of bandgap rather than caused by the structural phase transition.And furthermore,the metallic realgar exhibited a relatively low compressibility with the unit cell volume V_(0)=718.1.4Å^(3)and bulk modulus B_(0)=36.1 GPa.

High pressure structural phase transitions of TiO_2 nanomaterials

Recently, the high pressure study on the TiO_2 nanomaterials has attracted considerable attention due to the typical crystal structure and the fascinating properties of TiO_2 with nanoscale sizes. In this paper, we briefly review the recent progress in the high pressure phase transitions of TiO_2 nanomaterials. We discuss the size effects and morphology effects on the high pressure phase transitions of TiO_2 nanomaterials with different particle sizes, morphologies, and microstructures. Several typical pressure-induced structural phase transitions in TiO_2 nanomaterials are presented, including size-dependent phase transition selectivity in nanoparticles, morphology-tuned phase transition in nanowires, nanosheets,and nanoporous materials, and pressure-induced amorphization（PIA） and polyamorphism in ultrafine nanoparticles and TiO_2-B nanoribbons. Various TiO_2 nanostructural materials with high pressure structures are prepared successfully by high pressure treatment of the corresponding crystal nanomaterials, such as amorphous TiO_2 nanoribbons, α-PbO_2-type TiO_2 nanowires, nanosheets, and nanoporous materials. These studies suggest that the high pressure phase transitions of TiO_2 nanomaterials depend on the nanosize, morphology, interface energy, and microstructure. The diversity of high pressure behaviors of TiO_2 nanomaterials provides a new insight into the properties of nanomaterials, and paves a way for preparing new nanomaterials with novel high pressure structures and properties for various applications.

Structural transitions in NaNH2 via recrystallization under high pressure

Multiple phase transitions are detected in sodium amide(NaNH2), an important hydrogen storage material, upon compression in diamond anvil cells(DAC) by using Raman spectroscopy and x-ray diffraction(XRD) measurements.Additional Bragg reflections appear on lower and higher angle sides of the original ones at ~1.07 GPa and 1.84 GPa,accompanied by obvious changes in Raman spectroscopy, respectively.It reveals that NaNH2 undergoes the high-pressure phase sequence(α-β-γ) up to 20 GPa at room temperature.Spectral analysis indicates an orthorhombic structure with PBAN space group for the γ phase.We also experimentally observe high pressure induced recrystallization in alkaline amide compounds for the first time.

Experimental Observation of Phase Transition in Sb203 under High Pressure

The in situ high-pressure behavior of the semiconductor antimony trioxide （Sb2O3） iS investigated by the Raman spectroscopy techniques and angle-dispersive synchrotron x-ray powder diffractfon in a diamond anvil cell up to 31.5 and 30.7 GPa, respectively. New peaks observed in the external lattice mode range in the Raman spectra at 13.5 GPa suggest that the structural phase transition occurs. The group mode （140 cm^-1） in Sb2O3 exhibits anomalous pressure dependence; that is, the frequency decreases gradually with the increasing pressure. High pressure synchrotron x-ray diffraction measurements at room temperature reveal that the transition from the orthorhombic structure to high-pressure new phase occurs at about 14.2 GPa, corresponding to the softening of the group optic mode （140cm^-1）.

Structural Phase Transitions of ZnTe under High Pressure Using Experiments and Calculations

The pressure-induced structural transitions of ZnTe are investigated at pressures up to 59.2 GPa in a diamond anvil cell by using synchrotron powder x-ray diffraction method. A phase transition from the initial zinc blende （ZB, ZnTe-Ⅰ） structure to a cinnabar phase （ZnTe-Ⅱ） is observed at 9.6 GPa, followed by a high pressure orthorhombic phase （ZnTe-Ⅲ） with Cmcm symmetry at 12.1 GPa. The ZB, cinnabar （space group P3121）, Cmcm, P31 and rock salt structures of ZnTe are investigated by using density functional theory calculations. Based on the experiments and calculations, the ZnTe-Ⅱ phase is determined to have a cinnabar structure rather than a P3 1 symmetry.

Effects of grinding-induced grain boundary and interfaces on electrical transportation and structure phase transition in ZnSe under high pressure

Interface and scale effects are the two most important factors which strongly affect the structure and the properties of nano-/micro-crystals under pressure.We conduct an experiment under high pressure in situ alternating current impedance to elucidate the effects of interface on the structure and electrical transport behavior of two Zn Se samples with different sizes obtained by physical grinding.The results show that（i） two different-sized Zn Se samples undergo the same phase transitions from zinc blend to cinnabar-type phase and then to rock salt phase;（ii） the structural transition pressure of the859-nm Zn Se sample is higher than that of the sample of 478 nm,which indicates the strong scale effect.The pressure induced boundary resistance change is obtained by fitting the impedance spectrum,which shows that the boundary conduction dominates the electrical transport behavior of Zn Se in the whole experimental pressure range.By comparing the impedance spectra of two different-sized Zn Se samples at high pressure,we find that the resistance of the 478-nm Zn Se sample is lower than that of the 859-nm sample,which illustrates that the sample with smaller particle size has more defects which are due to physical grinding.

Compression behavior and phase transition of β-Si_3N_4 under high pressure

The compressibility and pressure-induced phase transition of β-Si3N4 were investigated by using an angle dispersive x-ray diffraction technique in a diamond anvil cell at room temperature. Rietveld refinements of the x-ray powder diffraction data verified that the hexagonal structure（with space group P63/m, Z = 2 formulas per unit cell） β-Si3N4 remained stable under high pressure up to 37 GPa. Upon increasing pressure, β-Si3 N4 transformed to δ-Si3N4 at about 41 GPa. The initial β-Si3N4 was recovered as the pressure was released to ambient pressure, implying that the observed pressureinduced phase transformation was reversible. The pressure–volume data of β-Si3N4 was fitted by the third-order Birch–Murnaghan equation of state, which yielded a bulk modulus K0= 273（2） GPa with its pressure derivative K0= 4（fixed）and K0= 278（2） GPa with K 0= 5. Furthermore, the compressibility of the unit cell axes（a and c-axes） for the β-Si3N4 demonstrated an anisotropic property with increasing pressure.

Structures and phase transitions of ScH_3 under high pressure

The structures and the phase transitions of ScH3 under high pressure are investigated using first-principles calcula- tions. The calculated structural parameters at zero pressure agree well with the available experimental data. With increasing pressure, the transition sequence hcp （GdHa-type）→ C2/m →fcc→4hcp （YH3-type）→Cmcm of ScH3 is predicted first; the corresponding transition pressures at 0 K are 23 GPa, 25 GPa, 348 GPa, and 477 GPa, respectively. The C2/m symmetry structure is a possible candidate but not a good one as the intermediate state from hexagonal to cubic in ScH3. On the other hand, via the analysis of the structures of hexagonal SCH2.9, cubic ScH3, and cubic ScH2, we find that the repulsive interactions of H-H atoms must play an important role in the transition from hexagonal to cubic.

Equal compressibility structural phase transition of molybdenum at high pressure

We have studied the high-pressure compression behavior of molybdenum up to 60 GPa by synchrotron radial x-ray diffraction(RXRD)in a diamond anvil cell(DAC).It is found that all diffraction peaks of molybdenum undergo a split at around 27 GPa,and we believe that a phase transition from a body-centered cubic structure to a rhombohedral structure at room pressure has occurred.The slope of pressure–volume curve shows continuity before and after this phase transition,when fitting the pressure–volume curves of the body-centered cubic structure at low pressure and the rhombohedral structure at high pressure.A bulk modulus of 261.3(2.7)GPa and a first-order derivative of the bulk modulus of 4.15(0.14)are obtained by using the nonhydrostatic compression data at the angleψ=54.7°between the diffracting plane normal and stress axis.

Magnetocaloric effect study of SrFe_(0.8)Co_(0.2)O_3 single crystal prepared under high pressure

A high-quality SrFe0.8Co0.2O3 single crystal is prepared by combining floating-zone and high-pressure treatment methods. Its Magnetocaloric effect is investigated by magnetic measurements. A paramagnetism-to-ferromagnetism tran- sition is found at about 270 K and this transition is a second-order one in nature as confirmed by Arrott plots. The saturated moment obtained at 2 K and 7 T is 3.63 μB/f.u. The maximal value of magnetic entropy change measured at 5 T is about 4.0 J·kg-1 ·K-1. The full wide at half maximum for a magnetic entropy change peak observed in SrFe0.8Co0.2O3 is considerably large. As a consequence, the relative cooling power value of SrFe0.8Co0.2O3 obtained at 5 T is 331 J/kg, which is greatly higher than those observed in other perovskite oxides. The present work therefore provides a promising candidate for magnetic refrigeration near room temperature.

Structural evolution and bandgap modulation of layeredβ-GeSe_(2)single crystal under high pressure

Germanium diselenide(GeSe_(2))is a promising candidate for electronic devices because of its unique crystal structure and optoelectronic properties.However,the evolution of lattice and electronic structure ofβ-GeSe_(2)at high pressure is still uncertain.Here we prepared high-qualityβ-GeSe_(2)single crystals by chemical vapor transfer(CVT)technique and performed systematic experimental studies on the evolution of lattice structure and bandgap ofβ-GeSe_(2)under pressure.High-precision high-pressure ultra low frequency(ULF)Raman scattering and synchrotron angle-dispersive x-ray diffraction(ADXRD)measurements support that no structural phase transition exists under high pressure up to 13.80 GPa,but the structure ofβ-GeSe_(2)turns into a disordered state near 6.91 GPa and gradually becomes amorphous forming an irreversibly amorphous crystal at 13.80 GPa.Two Raman modes keep softening abnormally upon pressure.The bandgap ofβ-GeSe_(2)reduced linearly from 2.59 eV to 1.65 eV under pressure with a detectable narrowing of 36.5%,and the sample under pressure performs the piezochromism phenomenon.The bandgap after decompression is smaller than that in the atmospheric pressure environment,which is caused by incomplete recrystallization.These results enrich the insight into the structural and optical properties ofβ-GeSe_(2)and demonstrate the potential of pressure in modulating the material properties of two-dimensional(2D)Ge-based binary material.

Synthesis and Pressure-induced Reversible Phase Transition of a Crystalline Solid Europium Germanate NaEuGeO4

The crystalline solid europium germanate NaEuGeO4 was prepared under hydrothermal conditions. The in-situ photoluminescence spectroscopic measurement and the synchrotron X-ray diffraction analysis in a diamond anvil cell （DAC） under high pressure were performed to study the pressure-induced phase transition of NaEuGeO4 as well as changes of the luminescent properties of Eu3＋ ions. Photoluminescence spectroscopic studies revealed that a phase transition occurred at a pressure range of 6.5--10 GPa and the high-pressure phase of NaEuGeO4 （NaEu- GeO4-HP） was still stable when the pressure raised up to about 20 GPa. As the pressure was released, the spectra returned to the original state, revealing that the pressure-induced phase transition is a completely reversible process. The synchrotron X-ray diffraction analysis demonstrated that the structure of NaEuGeO4 transformed to an uniden- tified phase NaEuGeO4-HP at a pressure higher than 10 GPa, and the phase transition is reversible. This result is consisted with that obtained by photoluminescence spectra analysis.

Pressure-induced isostructural phase transition in α-Ni（OH）2 nanowires

High pressure structural phase transition of monoclinic paraotwayite type α-Ni(OH)2 nanowires with a diameter of15 nm–20 nm and a length of several micrometers were studied by synchrotron x-ray diffraction(XRD) and Raman spectra.It is found that the α-Ni(OH)2 nanowires experience an isostructural phase transition associated with the amorphization of the H-sublattice of hydroxide in the interlayer spaces of the two-dimensional crystal structure at 6.3 GPa–9.3 GPa. We suggest that the isostructural phase transition can be attributed to the amorphization of the H-sublattice. The bulk moduli for the low pressure phase and the high pressure phase are 41.2(4.2) GPa and 94.4(5.6) GPa, respectively. Both the pressure-induced isostructural phase transition and the amorphization of the H-sublattice in the α-Ni(OH)2 nanowires are reversible upon decompression. Our results show that the foreign anions intercalated between the α-Ni(OH)2 layers play important roles in their structural phase transition.

Transport properties of mixing conduction in CaF_2 nanocrystals under high pressure

We report on the intriguing electrical transport properties of compressed CaF2 nanocrystals. The diffusion coefficient, grain and grain boundary resistances vary abnormally at about 14.37 GPa and 20.91 GPa, corresponding to the beginning and completion of the Fm3m-Pnma structural transition. Electron conduction and ion conduction coexist in the transport process and the electron conduction is dominant. The electron transference number of the Fm3m and Pnma phases increases with pressure increasing. As the pressure rises, the F ion diffusion and electronic transport processes in the Fm3m and Pnma phases become more difficult. Defects at grains play a dominant role in the electronic transport process.

The effect of dislocations on the thermodynamic properties of Ta single crystal under high pressure by molecular dynamics simulation

The thermodynamic properties of Ta metal under high pressure are studied by molecular dynamics simulation. For dislocation-free Ta crystal, all the thermodynamic properties considered are in good agreement with the results from exper- iments or higher level calculations. If dislocations are included in the Ta crystal, it is found that as the dislocation density increases, the hydrostatic pressure at the phase transition point of bcc-＋hcp and hcp--＋fcc decreases, while the Hugoniot temperature increases. Meanwhile, the impact pressure at the elastic-plastic transition point is found to depend on the crys- tallographic orientation of the pressure. As the dislocation density increases, the pressure of the elastic-plastic transition point decreases rapidly at the initial stage, then gradually decreases with the increase of the dislocation density.

Structural phase transitions of tellurium nanoplates under pressure

In situ high-pressure angle dispersive x-ray diffraction experiments using synchrotron radiation on Te nanoplates were carried out with a diamond anvil cell at room temperature. The results show that Te-Ⅰ with a trigonal structure transforms to triclinic Te-Ⅱ at about 4.9 GPa, Te-Ⅱ transforms to monoclinic Te-Ⅲ at about 8.0 GPa, Te-Ⅲ turns to rhombohedral Te-Ⅳ at about 23.8 GPa, and Te-Ⅳ changes to body centered cubic Te-Ⅴ at 27.6 GPa. The bulk moduli B0 of Te nanoplates are higher than those of Te bulk materials.

Pressure-induced phase transitions in the ZrXY(X=Si,Ge,Sn;Y=S,Se,Te)family compounds

Pressure is an effective and clean way to modify the electronic structures of materials,cause structural phase transitions and even induce the emergence of superconductivity.Here,we predicted several new phases of the Zr XY family at high pressures using the crystal structures search method together with first-principle calculations.In particular,the Zr Ge S compound undergoes an isosymmetric phase transition from P4/nmm-I to P4/nmm-II at approximately 82 GPa.Electronic band structures show that all the high-pressure phases are metallic.Among these new structures,P4/nmm-II Zr Ge S and P4/mmm Zr Ge Se can be quenched to ambient pressure with superconducting critical temperatures of approximately 8.1 K and 8.0 K,respectively.Our study provides a way to tune the structure,electronic properties,and superconducting behavior of topological materials through pressure.

In-Situ High Pressure Studies on Nanocrystalline Mercury Sulphide

Nanocrystalline β-HgS has many technological applications and prepared by novel microwave assisted method. The structural stability was studied by in situ high pressure X-ray powder diffraction measurements. No structural transformation was observed in nano-HgS upto 15 GPa. There is a shift in transition pressure towards the higher side when compared with the bulk materials. The volume decreased with an increase of pressure.