Crystal structure,phase transitions,and thermodynamic properties of magnesium metavanadate(MgV_(2)O_(6))

As a promising anode material for magnesium ion rechargeable batteries,magnesium metavanadate(MgV_(2)O_(6))has attracted considerable research interest in recent years.A MgV_(2)O_(6)sample was synthesized via a facile solid-state reaction by multistep-firing stoichiometric mixtures of MgO and V2O5 powder under an air atmosphere.The solid-state phase transition fromα-MgV_(2)O_(6)toβ-MgV_(2)O_(6)occurred at 841 K and the enthalpy change was 4.37±0.04 kJ/mol.The endothermic effect at 1014 K and the enthalpy change was 26.54±0.26 kJ/mol,which is related to the incongruent melting ofβ-MgV_(2)O_(6).In situ XRD was performed to investigate phase transition of the as-prepared MgV_(2)O_(6)at high temperatures.The cell parameters obtained by Rietveld refinement indicated that it crystallizes in a monoclinic system with the C2/m space group,and the lattice parameters of a=9.280 A°,b=3.501 A°,c=6.731 A°,β=111.76°.The solid-state phase transition fromα-MgV_(2)O_(6)toβ-MgV_(2)O_(6)was further studied by thermal kinetics,indicating that this process is controlled first by a fibril-like mechanism and then by a spherulitic-type mechanism with an increasing heating rate.Additionally,the enthalpy change of MgV_(2)O_(6)at high temperatures was measured utilizing the drop calorimetry,heat capacity was calculated and given as:Cp=208.3+0.03583T-4809000T^(−2)(298-923 K)(J mol^(−1)K^(−1)),the high-temperature heat capacity can be used to calculate Gibbs free energy of MgV_(2)O_(6)at high temperatures.

Microstructure and structural phase transitions in iron-based superconductors

Crystal structures and microstructural features, such as structural phase transitions, defect structures, and chemical and structural inhomogeneities, are known to have profound effects on the physical properties of superconducting materials. Recently, many studies on the structural properties of Fe-based high-Tc superconductors have been published. This review article will mainly focus on the typical microstructural features in samples that have been well characterized by physical measurements. （i） Certain common structural features are discussed, in particular, the crystal structural features for different superconducting families, the local structural distortions in the Fe2Pn2 （Pn = P, As, Sb） or FeeCh2 （Ch = S, Se, Te） blocks, and the structural transformations in the 122 system. （ii） In FeTe（Se） （11 family）, the superconductivity, chemical and structural inhomogeneities are investigated and discussed in correlation with superconductivity. （iii） In the Ko.sFe1.6＋xSe2 system, we focus on the typical compounds with emphasis on the Fe-vacancy order and phase separations. The microstructural features in other superconducting materials are also briefly discussed.

STRAIN INDUCED STRUCTURE TRANSITION IN HOT DEFORMED γ+α DUALPHASE TITANIUM ALUMINIDE

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Tunable Electronic and Magnetic Properties from Structure Phase Transition of Layered Vanadium Diselenide

The atomic geometry, structure stability, electronic and magnetic properties of VSe2 were systematically investigated based on the density functional theory（DFT）. Varying from 3D to 2D four VSe2 structures, bulk 2H-VSe2 and 1T-VSe2, monolayer H-VSe2 and T-VSe2 are all demonstrated as thermodynamically stable by lattice dynamic calculations. More interestingly, the phase transition temperature is dramatically different due to the lattice size. Finally, owing to different crystal structures, H-VSe2 is semimetallic whereas T-VSe2 is totally metallic and also they have different magnetic moments. Our main argument is that being exfoliated from bulk to monolayer, 2H-VSe2 transforms to T-VSe2, accompanied by both semimetallic-metallic transition and dramatic magnetic moment variation. Our calculations provide a novel structure phase transition and an efficient way to modulate the electronic structure and magnetic moment of layered VSe2, which suggests potential applications as high-performance functional nanomaterial.

Shape-induced phase transition of vortex domain structures in ferroelectric nanodots and their controllability by electrical and mechanical loads

Shape-induced phase transition of vortex domain structures （VDSs） in BaTiO3 （BT） nanodots under open circuit boundary condition have been investigated using an effective Hamiltonian method. Our calculation indicates the tetragonal VDS missing in cubic BT nanodots can be induced by varying the shape of a nanodot from cube to platelet. Interestingly, a novel VDS is found in BT nanoplatelets in our simulations. Further investigation shows that it is a result of compromise between the ground state and the symmetry of the shape of the nanodot. Furthermore, based on the novel VDS, routes of controlling VDSs governed by homogeneous electric field and uniform stress are discussed. In particular, our results show the possibility of designing multi-states devices based on a single VDS. ~ 2017 The Authors. Published by Elsevier Ltd on behalf of The Chinese Society of Theoretical and Applied Mechanics.

Phase Transitions and Structures of Poly(ethylene-co-chlorotrifluoroethylene)

Poly(ethylene- co -chlorotrifluoroethylene) with a 1∶1 molar ratio of ethylene and chlorotrifluoroethylene in composition, PECTFE, is a statistically alternating copolymer widely used in cable coating industry. PECTFE has been commonly characterized as a semicrystalline polymer with crystals melting at 238 ℃. Differential scanning calorimetry, thermal mechanical analysis and dynamic mechanical analysis indicated that PECTFE undergoes a reversible solid-solid transition during cooling and heating in the temperature range between 100 ℃ and 200 ℃. Based on detailed structural analysis via wide angle X-ray diffraction and electron diffraction techniques, we proposed that PECTFE possesses a hexagonal phase above 200 ℃( a =0 60 nm, c =0 49 nm) and an orthorhombic phase( a =0 99 nm, b =0 57 nm, c =0 49 nm) at room temperature.

PHASE STRUCTURES AND TRANSITION BEHAVIORS OF A TRIPHENYLENE DISCOTIC LIQUID CRYSTAL

The phase behaviors and structures of a triphenylene-derived discotic liquid crystal （LC） hexa-n-octoxyl- triphenylene （C8HET） were studied using the combined techniques of differential scanning calorimetry （DSC）, wide angle X-ray diffraction （WAXD）, selected area electron diffraction （SAED） and polarized light microscopy （PLM）. Onedimensional （1D） powder WAXD results at different temperatures coupled with DSC and PLM observations revealed that the C8HET compound possessed an LC phase and three different crystalline （K3, K2 and K1） phases below the isotropic （I） melt. The I←→ LC phase transition was thermodynamically reversible and independent of the heating and cooling rates. The development and experimental observation of the three crystalline phases relied on different thermal histories. Among the three crystalline phases in CSHET, the K3 phase is the most stable phase, while the K2 and K1 phases are metastable. Note that the K1 phase only formed via a quenching process. Oh the basis of structure sensitive diffraction experiments such as 2D WAXD of oriented samples and SAED of single crystals, detailed structures and molecular packings of these four ordered phases were identified. The LC phase exhibited a hexagonal columnar phase with 2D lattice dimensions ofa = b = 2.38 nm and γ= 120°. All the three crystalline phases possess monoclinic unit cells, yet the y angle is not 90° in the cases of the K2 and the K3 phases, while in the case of the K1 phase the a angle is not 90°.

Crystal structures, phase relationships, and magnetic phase transitions of R_5M_4 compounds (R = rare earths, M = Si, Ge)

Our recent studies of the crystal structures, phase transitions, and magnetic properties of intermetallic compounds RsM4 （R = rare earths; M = Si, Ge） are reviewed briefly. First, crystal structures, phase relationships, and magnetic prop- erties of several 5：4 compounds, including Nd5 Si4-xGex, Pr5 Si4_xGex, Gds-xLaxGe4, La5 Si4, and Gd5 Sn4, are presented. In particular, the canted spin structures as well as the magnetic phase transitions in PrsSi2Ge2 and PrsGe4 investigated by neutron powder diffractions and small-angle neutron scattering are reviewed. Second, the crystal structures and magnetic properties of the most studied compounds Gds（Si,Ge）4 are summarized. The focus is on the parent compound GdsGe4, which is an amazing material exhibiting magnetic anisotropy, angular dependent spin-flop transition, metastable magnetic response, Griffiths-like phase, thermal effect under pulsed fields, antiferromagnetic and ferromagnetic resonances, pro- nounced effects of impurities, and high-field induced magnetic transitions.

Pressure-induced phase transition and electronic structure evolution in layered semimetal HfTe_(2)

Motivated by the recent experimental work,the pressure-induced structural transition of well-known two-dimensional(2D)1T-Hf Te_(2)was investigated up to 50 GPa through the advanced CALYPSO structure search technique combined with the first-principles calculations.Our calculations suggested that the 1T-Hf Te_(2)will first transform to C2/m phase at 3.6 GPa with a volume reduction of 7.6%and then to P62m phase at 9.6 GPa with a volume collapse of 4.6%.The occurrences of 3D C2/m and P62m phases mainly originated from the enhanced Te-Te interlayer coupling and the drastic distortions of Hf-Te polyhedrons in P3m1 phase under compression.Concomitantly,the coordination number of Hf atoms increased from six in P3m1 to eight in C2/m and eventually to nine in P62m at elevated pressure.The metallic and semimetallic nature of C2/m and P62m phases were characterized,and the evidence of the reinforced covalent interactions of Te-Hf and Te-Te orbitals in these two novel high-pressure phases were manifested by the atom-projected electronic DOS and Bader charge.

Structural Phase Transition in Nanostructured TiO_2

Using DTA (difFerential thermal analysis) measurement on nanostructured TiO2, we find two endothermic peaks on the DTA curve. From XRD (X-ray diffraction) analysis of the original nanostructured TiO2 and its heat-treated samples, we obtain the following results: the first endothermic peak corresponds to the desorption of physical or chemical absorption, the second one is related to the structural phase transition from brookite to anatase then to rutile, and this structural phase transition is beneficial to the grain growth of nanocrystal

Unexpected Twinning and Phase-Transition of the Indentation Standards, Their Transition Energies, and Scientific Dichotomy

The general use of aluminium as an indentation standard for the iteration of contact heights for the determination of ISO-14577 hardness and elastic modulus is challenged because of as yet not appreciated phase-changes in the physical force-depth standard curve that seemed to be secured by claims from 1992. The physical and mathematical analyses with closed formulas avoid the still world-wide standardized energy-law violation by not reserving 33.33% (h2 belief) (or 20% h3/2 physical law) of the loading force and thus energy for all not depth producing events but using 100% for the depth formation is a severe violation of the energy law. The not depth producing part of the indentation work cannot be done with zero energy! Both twinning and structural phase-transition onsets and normalized phase-transition energies are now calculated without iterations but with physically correct closed arithmetic equations. These are reported for Berkovich and cubecorner indentations, including their comparison on geometric grounds and an indentation standard without mechanical twinning is proposed. Characteristic data are reported. This is the first detection of the indentation twinning of aluminium at room temperature and the mechanical twinning of fused quartz is also new. Their disqualification as indentation standards is established. Also, the again found higher load phase-transitions disqualify aluminium and fused quartz as ISO-ASTM 14577 (International Standardization Organization and American Society for Testing and Materials) standards for the contact depth “hc” iterations. The incorrect and still world-wide used black-box values for H- and Er-values (the latter are still falsely called “Young’s moduli” even though they are not directional) and all mechanical properties that depend on them. They lack relation to bulk moduli from compression experiments. Experimentally obtained and so published force vs depth parabolas always follow the linear FN = kh3/2 + Fa equation, where Fa is the axis-cut before and after the phase-transition branches (never “h2” as falsely enforced and used for H, Er and giving incorrectly calculated parameters). The regression slopes k are the precise physical hardness values, which for the first time allow for precise calculation of the mechanical qualities by indentation in relation to the geometry of the indenter tip. Exactly 20% of the applied force and thus energy is not available for the indentation depth. Only these scientific k-values must be used for AI-advises at the expense of falsely iterated indentation hardness H-values. Any incorrect H-ISO-ASTM and also the iterated Er-ISO-ASTM modulus values of technical materials in artificial intelligence will be a disaster for the daily safety. The AI must be told that these are unscientific and must therefore be replaced by physical data. Iterated data (3 and 8 free parameters!) cannot be transformed into physical data. One has to start with real experimental loading curves and an absolute ZerodurR standard that must be calibrated with standard force and standard length to create absolute indentation results. .

Synthesis,Structure and Bonding Feature of New Metallic Zintl Phases RE_3Cu_3Sb_4(RE= Nd ,Sm ,Tb , Dy , Ho)

RE 3Cu 3Sb 4(RE=Nd, Sm, Tb, Dy, Ho) was synthesized by arc melting method and their crystal structures were characterized by powder X ray method. The compounds crystallize in cubic system, Y 3Au 3Sb 4 type, space group I43d (No.220), Pearson code cI40. The unit cell parameters are: Nd 3Cu 3Sb 4: a =0 96749(1) nm, V =0 90561(3) nm 3; Sm 3Cu 3Sb 4: a =0 96145(1) nm, V =0 88875(3) nm 3; Tb 3Cu 3Sb 4: a =0 95362(1) nm, V =0 86721(3) nm 3; Dy 3Cu 3Sb 4: a =0 95088(1) nm, V =0 85975(3) nm 3; Ho 3Cu 3Sb 4: a =0 9488(2) nm, V =0 8541(5) nm 3; Z =4. The structures are characterized by covalent bonded Cu Sb tetrahedra which form three dimensional networks by sharing corners. The rare earth atoms are distributed in the cages. The formula with the charge balance can be written as RE 3+ 3Cu 1+ 3Sb 3- 4 which are metallic Zintl phases having the weak metallic conductivity. The bonds have typical transitional features. General atomic coordination environment rules are followed. The unit cell parameters show the lanthanide contraction.

PHASE STRUCTURE AND COMPATIBILITY OF LADDERLIKE POLYPHENYLSILSESQUIOXANE (PPSQ)/POLYCARBONATE (PC) BLENDS PREPARED BY SOLUTION CASTING

Blends of PC and PPSQ (A) with high M-w and good ladderlike regularity or PPSQ(B) with low M-w and more defective Si-atoms in its structure have been prepared by solution casting. The dispersed spheres (PPSQ(A)-rich) are unevenly dispersed in the continuous PC-rich phase and there is no phase-inversion as PPSQ(A) content increases when the percentage of PPSQ(A) is not more than 70%. PPSQ(B)-rich spheres are evenly dispersed in the continuous phase (PC-rich) and phase-inversion occurs when PPSQ(B) percentage is up to 70%. T-g of PPSQ(A)/PC or PPSQ(B)/PC at some compositions are lower than that of pure PC due to the enlarged free-volume of PC-rich phase because some spheres of rigid PPSQ chains are included in the PC-rich phase. PC and PPSQ(A) or PPSQ(B) are partially compatible. The compatibility of PC and PPSQ(B) is better than that of PC and PPSQ(A) with high M-w and good ladderlike regularity. Heat history has some influence on the T(g)s and compatibility of PPSQ(A)/PC and PPSQ(B)/PC blends.

Regulation of the order-disorder phase transition in a Cs_(2)NaFeCl_(6) double perovskite towards reversible thermochromic application

Multifunctional lead-free double perovskites demonstrate remarkable potential towards applications in various fields.Herein,an environmentally-friendly,low-cost,high-throughput Cs_(2)NaFeCl_(6) single crystal with exceedingly high thermal stability is designed and grown.It obtains a cubic lattice system in the temperature range of 80-500 K,accompanied by a completely reversible chromatic variation ranging from yellow to black.Importantly,the intriguing thermochromism is proved to own extremely high reproducibility(over 1000 cycles)without a hysteretic effect,originating from its structural flexibility that including(i)the noteworthy distortion/deformation of[NaCl_(6)]5−and[FeCl_(6)]3−octahedra;(ii)order-disorder arrangement transition of[NaCl_(6)]5−and[FeCl6]3−octahedra as the function of temperature.This study paves the way towards a new class of smart windows and camouflage coatings with an unprecedented colour range based on a Cs_(2)NaFeCl_(6) perovskite.

Topological phase transition in network spreading

This paper investigates information spreading from the perspective of topological phase transition.Firstly,a new hybrid network is constructed based on the small-world networks and scale-free networks.Secondly,the attention mechanism of online users in information spreading is studied from four aspects:social distance,individual influence,content richness,and individual activity,and a dynamic evolution model of connecting with spreading is designed.Eventually,numerical simulations are conducted in three types of networks to verify the validity of the proposed dynamic evolution model.The simulation results show that topological structure and node influence in different networks have undergone phase transition,which is consistent with the phenomenon that followers and individual influence in real social networks experience phase transition within a short period.The infection density of networks with the dynamic evolution rule changes faster and reaches higher values than that of networks without the dynamic evolution rule.Furthermore,the simulation results are compared with the real data,which shows that the infection density curve of the hybrid networks is closer to that of the real data than that of the small-world networks and scale-free networks,verifying the validity of the model proposed in this paper.

Phase transition,structural and thermodynamic properties of Mg_2 Si polymorphs

The plane-wave pseudo-potential method within the framework of first principles is used to investigate the structural and elastic properties of Mg2Si in its intermediate pressure （Pnma） and high pressure phases （P63/mrnc）. The lattice constants, the band structures. The bulk moduli of the Mg2Si polymorphs are presented and discussed. The phase transition from anti-cotunnite to Ni2In-type Mg2Si is successfully reproduced using a vibrational Debye-like model. The phase boundary can be described as P = 24.02994 ＋ 3.93 × 10^-3T -- 4.66816 × 10^-5T2 -- 2.2501 × 10^-9T3＋ 2.33786 × 10^-11T4. To complete the fundamental characteristics of these polymorphs we have analysed thermodynamic properties, such as thermal expansion and heat capacity, in a pressure range of 1-40 GPa and a temperature range of 0-1300 K. The obtained results tend to support the available experimental data and other theoretical results. Therefore, the present results indicate that the combination of first principles and a vibrational Debye-like model is an efficient scheme to simulate the high temperature behaviours of Mg2Si.

Structural phase transition, precursory electronic anomaly, and strong-coupling superconductivity in quasi-skutterudite (Sr1-xCax)3Ir4Sn13 and Ca3Rh4Sn13

The interplay between superconductivity and structural phase transition has attracted enormous interest in recent years. For example, in Fe-pnictide high temperature superconductors, quantum fluctuations in association with structural phase transition have been proposed to lead to many novel physical properties and even the superconductivity itself. Here we report a finding that the quasi-skutterudite superconductors （Sr1-xCax）3Ir4Sn13 （x = 0, 0.5, 1） and Ca3Rh4Snl3 show some unusual properties similar to the Fe-pnictides, through 119Sn nuclear magnetic resonance （NMR） measurements. In （Sr1-xCax）3Ir4Sn13, the NMR linewidth increases below a temperature T＊ that is higher than the structural phase transition temperature Ts. The spin-lattice relaxation rate （1/T1 ） divided by temperature （T）, 1/TI T and the Knight shift K increase with decreasing T down to T＊, but start to decrease below T＊, and followed by more distinct changes at Ts. In contrast, none of the anomalies is observed in Ca3Rh4Sn13 that does not undergo a structural phase transition. The precursory phenomenon above the structural phase transition resembles that occurring in Fe-pnictides. In the superconducting state of Ca3Ir4Sn13, 1/T1 decays as exp（-△/kBT） with a large gap △ = 2.21kBTc, yet without a Hebel-Slichter coherence peak, which indicates strong-coupling superconductivity. Our results provide new insight into the relationship between superconductivity and the electronic-structure change associated with structural phase transition.

Dissipative quantum phase transition in a biased Tavis-Cummings model

We study the dissipative quantum phase transition(QPT)in a biased Tavis–Cummings model consisting of an ensemble of two-level systems(TLSs)interacting with a cavity mode,where the TLSs are pumped by a drive field.In our proposal,we use a dissipative TLS ensemble and an active cavity with effective gain.In the weak drive-field limit,the QPT can occur under the combined actions of the loss and gain of the system.Owing to the active cavity,the QPT behavior can be much differentiated even for a finite strength of the drive field on the TLS ensemble.Also,we propose to implement our scheme based on the dissipative nitrogen-vacancy(NV)centers coupled to an active optical cavity made from the gainmedium-doped silica.Furthermore,we show that the QPT can be measured by probing the transmission spectrum of the cavity embedding the ensemble of the NV centers.

Determining the structural phase transition point from the temperature of ^(40)Ca^+ Coulomb crystal

We observed the linear-to-zigzag structural phase transition of a ^40Ca^＋ crystal in a homemade linear Paul trap. The values of the total temperature of the ion crystals during the phase transition are derived using the molecular-dynamics（MD） simulation method. A series of simulations revealed that the ratio of the radial to axial secular frequencies has a dependence on the total temperature that obeys different functional forms for linear and zigzag structures, and the transition point occurs where these functions intersect; thus, the critical value of the ratio of secular frequencies that drives the structure phase transition can be derived.

Precessing Ball Solitons as Self-Organizing Systems during a Phase Transition in a Ferromagnet

Precessing ball solitons (PBS) in a ferromagnet during the first order phase transition is induced by a magnetic field directed along the axis of anisotropy, while the action of the periodic field perpendicular to the main magnetic field has been analyzed. Under these conditions, the characteristics of arising equilibrium PBS are uniquely determined by the frequency of the periodic field, but the solitons with other frequencies are impossible. For such structure, the entropy increase connected with dissipation is compensated by the decrease of the entropy due to the external periodic field. It is shown that the equilibrium PBS are essentially the “self-organizing systems” that can arise spotaneously in a metastable state of ferromagnet.