Topological catastrophe and isostructural phase transition in calcium

We predict a quantum phase transition in fcc Ca under hydrostatic pressure. Using density functional theory, we find, at pressures below 80 kbar, the topology of the electron charge density is characterized by nearest neighbor atoms connected through bifurcated bond paths and deep minima in the octahedral holes. At pressures above 80 kbar, the atoms bond through non-nuclear maxima that form in the octahedral holes. This topological change in the charge density softens the C' elastic modulus of fcc Ca, while C44 remains unchanged. We propose an order parameter based on applying Morse theory to the charge density, and we show that near the critical point it follows the expected mean-field scaling law with reduced pressure.     

Experimental evidence of a phase transition in a closed turbulent flow

We experimentally study the susceptibility to symmetry breaking of a closed turbulent von Kármán swirling flow from Re=150 to Re?10?. We report a divergence of this susceptibility at an intermediate Reynolds number Re=Re(χ)?90,000 which gives experimental evidence that such a highly space and time fluctuating system can undergo a "phase transition." This transition is furthermore associated with a peak in the amplitude of fluctuations of the instantaneous flow symmetry corresponding to intermittencies between spontaneously symmetry breaking metastable states.     

On the high-pressure phase transition in

X-ray diffraction (XRD) experiments have been carried out on quartz-like GaPO₄ at high pressure and room temperature. A transition to a high pressure disordered crystalline form occurs at 13.5 GPa. Slight heating using a YAG infrared laser was applied at 17 GPa in order to crystallize the phase in its stability field. The structure of this phase is orthorhombic with space group Cmcm. The cell parameters at the pressure of transition are a =7.306?, b =5.887? and c =5.124?. Received: 7 October 1997 / Received in final form: 17 November 1997 / Accepted: 18 November 1997     

Theory of the isostructural extension-contraction phase transition in proper ferroelastics

Using the phenomenological Landau theory of phase transitions, a diagram of states and anomalies of physical characteristics are investigated in the area of conditions corresponding to isostructural transitions in a high-symmetric phase. A cubic phase with a two-component order parameter describing the ferroelastic extension-compression transition is considered as an example.     

Experimental evidence for a kinetic transition in reversible reactions

We provide a first experimental verification of a theoretical prediction of a kinetic transition in a reversible binding reaction, AB right harpoon over left harpoon A+B, driven by the difference in effective lifetimes of the bound and the unbound states. We consider the kinetics of excited-state proton transfer to solvent from a photoacid whose conjugate anionic base possesses an extremely short unbound anion lifetime. Its solvent variation relative to the overall dissociation rate coefficient induces a transition in the kinetics, from power law to exponential.     

The S-D transition and high-pressure phase stability of transition metals

Abstract

The recent discovery of a solid-solid phase change in shock-compressed Mo and the theoretical interpretation suggest valence d-electron density as a major influence on structural stability. The relationship of this experimental result to the transition metal structures and alloy phase diagrams will be discussed. Specific predictions will be presented for the locations and slopes of transition metal and transition metal alloy phase boundaries.     

Raman characterization of high-pressure phase transition in AlN nanowires

High-pressure phase transition of AlN nanowires was investigated in the range of 0-33.1 GPa by in situ Raman spectrum method in diamond anvil cell (DAC). The A1 (LO) vibration mode exhibits considerably asymmetry and broadening, indicating the occurrence of wurtzite-to-rocksalt phase transition. The Raman signal of high-pressure phase can be assigned to the disorder activated Raman scattering of rocksalt AlN. After fully releasing pressure, the Raman characterization of high-pressure phase was quenched. According to the pressure dependence of phonon frequency of AlN nanowires, the difference of transiton path between AlN nanowires and bulk materials was discussed and the mode Grüneisen parameters were determined.     

Thermal,spectroscopic and structural characterization of isostructural phase transition in 4-hydroxybenzaldehyde

Polycrystalline samples of 4-hydroxybenzaldehyde (4-HOBAL) were investigated using differential scanning calorimeter (DSC), Raman spectroscopy and X-ray powder diffraction. The DSC data indicated that 4-HOBAL on heating undergoes a polymorphic transformation from polymorph I to polymorph II. The polymorph II formed remains metastable at ambient condition and transforms to polymorph I when annealed at ambient temperature for more than seven days. The structural information of polymorphs I and II obtained using its X-ray powder diffraction patterns indicated that 4-HOBAL undergoes an isostructural phase transition from polymorph I (monoclinic, P2₁/c) to polymorph II (monoclinic, P2₁/c). Raman data suggest that this structural change is associated with some change in its molecular interactions. Thus, in 4-HOBAL the polymorphic phase transformation (II to I) even though energetically favoured is kinetically hindered.     

A new high-pressure polymorph of Ti2O3: implication for high-pressure phase transition in sesquioxides

The post-corundum phase transition has been investigated in Ti₂O₃ on the basis of synchrotron X-ray diffraction in a diamond anvil cell and transmission electron microscopy. The new polymorph of Ti₂O₃ was found at about 19 GPa and 1850 K, and this phase was stable even at about 40 GPa. A new polymorph of Ti₂O₃ can be indexed on a Pnma orthorhombic cell, and the unit-cell parameters are a=7.6965 (19) Å, b=2.8009 (9) Å, c=7.9300 (23) Å, V=170.95 (15) Å³ at 19 GPa, and a=7.8240 (2) Å, b=2.8502 (1) Å, c=8.1209 (3) Å, V=181.10 (1) Å³ at ambient conditions. The Birch–Murnaghan equation of state yields K ₀=206 (3) GPa and K′₀=4 (fixed) for corundum phase, and K ₀=296 (4) GPa and K′₀=4 (fixed) for the post-corundum phase. The molar volume decreases by 12% across the phase transition at around 20 GPa. The structural identification was carried out on a recovered sample by the Rietveld method, and a new polymorph of Ti₂O₃ can be identified as Th₂S₃-type rather than U₂S₃-type structure. The transition from corundum-type to Th₂S₃-type structure accompanies the drastic change of the form of polyhedron: from TiO₆ octahedron in the corundum-type to TiO₇ polyhedron in the Th₂S₃-type structures.     

Universal transition state for high-pressure zinc blende to rocksalt phase transitions

First-principles density functional calculations show that the high-pressure transitions of different semiconductors from zinc blende to rocksalt go through a transition state, which is universal in the sense that its position along the path and the corresponding geometry is independent of the chemical components of the semiconductor. This is explained using a Landau-like model expansion of the free energy in cosine functions of atomic position.     

LiTaO3晶体高压结构相变的理论研究

利用基于密度泛函理论的平面波赝势结合局域密度近似的从头算方法,计算了LiTaO3晶体在0~200 GPa压力范围内的冷压曲线(P-V/V0)和零温焓,以研究它的高压结构相变.参照同构体LiNbO3的高压相结构,对LiTaO3的菱形相(R3c对称群,室温大气压结构)和正交相(Pbnm对称群)进行计算.结果表明,菱形相压缩线与低压冲击实验数据和静压结果符合较好,而正交相压缩线与扣除热压贡献的高压冲击实验数据相符;正交相更难压缩且各轴向的压缩率不同,对应的常态密度比菱形相高约24%.理论预测的相变起始压力约为23 GPa.由此可见LiTaO3的冲击高压相具有正交对称性,与LiNbO3的室温高压相类似.     

Model of isostructural dynamical phase transition in anharmonic crystal with possible relevance to SrTiO3

A new type of phase transition is discussed which corresponds to a pairing of phonons of different lattice modes due to their anharmonic attraction in a crystal. It is shown that the main features of the isostructural phase transition observed in SrTiO₃ at T≃37 K can be explained qualitatively by the phonon pairing phenomenon. Pis’ma Zh. éksp. Teor. Fiz. 67, No. 6, 399–404 (25 March 1998)     

Performance of different types of detectors in a high-pressure X-ray study of phase transition

Abstract

Phase transitions in praseodymium and lanthanum under pressure have been studied using a synchrotron powder X-ray diffraction technique. A structure refinement of the distorted fcc phase of Pr using diffraction data collected with an imaging plate (IP) detector demonstrate that among some possible structures the rhombohedral structure with space group R3m best reproduces the observed diffraction pattern. The distorted fcc-fcc phase transition in La was observed as a function of the temperature at 23 GPa using a CCD-based detector. A five-minute exposure sufficiently long to measure the intensities of very weak superlattice reflections from the distorted fcc phase, which has been found to transform to the fcc phase at 550 K. The performance of the IP and a CCD-based detector are compared and their future developments discussed.     

First principles study of isostructural phase transition in Sb2Te3 under high pressure

The structural properties, electronic band structure and Bader charge of Sb₂Te₃ under hydrostatic pressure were simulated using density functional theory in order to study isostructural phase transitions (IPT) in Sb₂Te₃. The theoretical results showed that the axial ratio c /a did not exhibit any anomaly below 6 GPa. The variations of bond lengths were discontinuous at 2.5 GPa, which suggested considerable changes in interatomic interactions and provided sound support to the IPT. The effective charges of Sb and Te atoms showed significant discontinuous variations at 2.5 GPa, which revealed a strong redistribution of the electronic charge density and considerably changed interactions among bonding atoms. Thus, the IPT is originated from the considerable variation in the electronic charge density. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

Neutron diffraction evidence for magnetic phase transition in Europium selenide

The results of a single crystal neutron diffraction study of europium selenide EuSe in zero external magnetic field are reported. At 4.2°K europium selenide is antiferromagnetically ordered according to an oscillating type of spin configuration. Partial ferromagnetism is observed at 1.9°K, in agreement with previous measurements [1, 2]. Concerning this low temperature phase a model with two coexistent magnetic phases is proposed.     

First-order isostructural Mott transition in highly compressed MnO

We present evidence for an isostructural, first-order Mott transition in MnO at 105+/-5 GPa, based on high-resolution x-ray emission spectroscopy and angle-resolved x-ray diffraction data. The pressure-induced structural and spectral changes provide a coherent picture of MnO phase transitions from paramagnetic B1 to antiferromagnetic distorted B1 at 30 GPa, to paramagnetic B8 at 90 GPa, and to diamagnetic B8 at 105+/-5 GPa. The last is the Mott transition, accompanied by a significant loss of magnetic moment, an approximately 6.6% volume collapse and the insulator-metal transition as demonstrated by recent resistance measurements.     

First direct evidence for a magnetic phase transition in the heavy-electron system UCd11

Muon-spin-rotation and relaxation measurements performed on polycrystalline UCd₁₁ give first direct evidence for an antiferromagnetic phase transition at 5 K. As far as probed by the positive muon the behaviour close to the phase transition is clearly contrasted to that in other magnetic heavy-electron materials investigated by μ⁺SR, e.g. U₂Zn₁₇ and UCu₅, because in UCd₁₁ longitudinal field measurements reveal dynamic relaxation effects which are attributed to the critical slowing down of the uranium 5f-moments. No signal could be observed in the ordered regime because of a large dipolar field spread.     

Further evidence of a phase transition induced by external noise

Transitions in a biochemical model with multiple (one or three) steady states can be a genuine consequence of external noise, in agreement with an earlier finding by Horsthemke and Lefever.