Phase Transition Temperature of HPT(2,3,6,7,10,11-hexa-n-pentyloxytriphenylene) from Molecule Dynamic Simulation

Molecule dynamics simulation was used on HPT(2,3,6,7,10,11-hexa-n-pentyloxytriphenylene), which is a discotic Liquid crystal. From analyzing the energy and displacement varying with the temperature, the phase transition temperature of PM6MPP can be predicted. The deviations of T-g, T-m and T-i due to the MD time scale are small enough that it should be possibly used to predict the material properties especially when more powerful computers are available.

Improving phase transition temperature of VO_(2) via Ge doping:a combined experimental and theoretical study

Enhancing the semiconductor-metal phase transition temperature(TSMT)of VO_(2) is of great consequence for further exploring the potential applications of VO_(2) at elevated temperatures.In this study,Ge^(4+)-doped VO_(2)(Ge_(x)V_(1-x)O_(2))samples were prepared by the hydrothermal and annealing approach.X-ray diffraction(XRD),high-resolution transmission electron microscopy(HRTEM),differential scanning calorimetry(DSC)and resistivity-temperature(R-T)analyses were used to investigate the influence of Ge doping on the lattice structures and phase transition properties of Ge_(x)V_(1-x)O_(2) samples.We found that the lattice parameter of Ge_(x)V_(1-x)O_(2) decreased with the Ge concentration increasing from 2 at%to 18 at%,which was further supported by density functional theory(DFT)-based first-principle simulations.TSMT firstly increased from 64.5 to 73.0℃ at 8 at% Ge and then decreased to 71.5℃ at higher Ge concentration.Furthermore,DFT analysis revealed that the impact of lattice distortion induced by Ge doping rather than the changes in electronic structure is more pronounced on modulating TSMT of Ge_(x)V_(1-x)O_(2).The present work has pointed out the direction that the TSMT could be enhanced and illustrated the physical reason behind the regulation of TSMT in ionsdoped VO_(2) systems.

Constitutive model for epoxy shape memory polymer with regulable phase transition temperature

The epoxy shape memory polymer(SMP)with adjustable phase transition temperature is a kind of high-performance shape mem-ory polymer,which can change its phase transition temperature and improve its mechanical properties through the process of photo curing.An epoxy SMP constitutive model combining phase transition and viscoelasticity is established by discretizing the epoxy SMP into several glass phase units and rubbery phase units in this paper.The model includes the viscoelastic constitutive equa-tions of glass phase units and rubber phase units,the parameter expression during shape memory process,and material parameter equation during photocuring process.And the stress relaxation behavior of epoxy SMP at different temperatures and the change of material parameters during the photo-curing process are simu-lated numerically,and the simulation results perform consistency with the experimental data.The model can not only relate shape memory effect and phase transformation in physics but also better characterize the viscoelastic properties of SMP and predict the shape memory response of SMP.

Behaviors of Zn2GeO4 under high pressure and high temperature

The structural stability of Zn2GeO4 was investigated by in-situ synchrotron radiation angle dispersive x-ray diffraction. The pressure-induced amorphization is observed up to 10 GPa at room temperature. The high-pressure and hightemperature sintering experiments and the Raman spectrum measurement firstly were performed to suggest that the amorphization is caused by insufficient thermal energy and tilting Zn–O–Ge and Ge–O–Ge bond angles with increasing pressure,respectively. The calculated bulk modulus of Zn2GeO4 is 117.8 GPa from the pressure-volume data. In general, insights into the mechanical behavior and structure evolution of Zn2GeO4 will shed light on the micro-mechanism of the materials variation under high pressure and high temperature.

Binary perovskite solid solutions and trends in their phase transitions temperatures variation

Some of the known binary ABO_(3)perovskites with ferro-(FE)or antiferroelectric(AFE)at T_(C)and different magnetic phase tran-sitions(PT):ferro-and antiferromagnetic at T_(N)and also some of their solid solutions are considered.Some correlations between their FE or AFE and/or magnetic PTs temperatures,on the one hand,and their interatomic bond A-O strains,on the other hand,have been constructed.It is shown that in the plotted diagrams these temperatures change with a change inδAO values as follows:classical FEs are followed by multiferroics,starting with BiFeO_(3)and ending with YVO_(3),followed by classical AFEs.At the same time,the temperatures T_(C)and T_(N)experience maxima at the corresponding points for BiFeO_(3),then quickly decrease,and the difference between them,T_(C)-T_(N),basically also decreases,slightly increasing along the way to the point EuTiO_(3).which made it possible to systematize these T_(C)and T_(N).

UranyI Phosphonates with Multiple UranyI Coordination Geometries and Low Temperature Phase Transition

Main observation and conclusion Two new uranium(VI)phosphonate compounds,namely K_(8)[N(C_(2)H_(5))_(4)]_(2)(UO_(2))_(17)(H_(2)O)_(4)[CH_(2)(PO_(3))_(2)]_(8)[CH_(2)(PO_(3))(PO_(3)H)]_(4)·16(H_(2)O)(1)and[N(C_(2)H_(5))_(4)]_(4)(H_(3)O)_(2)(UO_(2))_(10)[CH_(2)(PO_(3))_(2)]_(5)[CH_(2)(PO_(3))(PO_(3)H)]_(2)·10H_(2)O(2),have been synthesized under mild hydro/solvothermal condition.The structural analysis of the two compounds reveals that they both contain all three typical coordination geometries of the U(VI)ions,including UO;tetragonal,UO,pentagonal,and UOg hexagonal bipyramids.Moreover,compound 1 displays a tempera-ture-induced single crystal to single crystal phase transformation as confirmed by the Single-crystal X-ray diffraction data collected at different temperatures.Temperature-dependent fluorescence spectra presented herein illustrate the perturbation of the electronic structure of uranyl centers.

Effect of hydrogenation on the microstructure of Ti-5.6Al-4.8Sn-2.0Zr alloy

The hydride phase in the Ti-5.6Al-4.8Sn-2.0Zr alloy after hydrogenation was investigated through TEM and XRD analysis. The experimental results show that the phase transition temperature of the hydrogenated Ti-5.6Al-4.8Sn-2.0Zr alloy is decreased approximately by 150-200℃. XRD analysis verifies that the hydrogenation treatment accelerates the phase transition process from α phase to β phase of the Ti-5.6Al-4.8Sn-2.0Zr alloy, so as to decrease the phase transition temperature of the alloy. Meanwhile, TiH2 hydride （8 phase） with strip structure appears in α phase and β phase.

SYNTHESES AND CHARACTERIZATION OF A NEW TYPE OF LIQUID CRYSTALLINE POLYESTERS

A new type of liquid crystalline polyesters with resorcin as one part of the mesogenic unitconnected together by polymethylene, or phenylene group, and lateral groups consisting of arigid azobenzene as another part of the mesogenic unit were synthesized by interfacialpolymerization of diacyl chlorides in 1, 2-dichloroethane and 2, 4-dihydroxy-4'-nitroazobenzen inaqueous alkaline solution. The polyester structures were confirmed by proton NMR and IRspectra. Their phase transition behavior and texture were studied by polarizing microscopy andDSC.

STUDY OF CHIRAL SIDE CHAIN LIQUID CRYSTALLINE POLYMERS

Five kinds of side chain liquid crystalline polymers with a chiral component in the pendant group were synthesized and characterized by GPC, polarizing microscopy, DSC, X-ray diffraction ano Dielectric Relaxation Spectroscopy. The liquid crystalline behaviour of the polymers is affected by the length of flexible spacer, which links the mesogenic side chain to the polymer backbone and mesogenic moiety. The characteristic of smectic phase is observed for all the polymers.

Preparation and Properties of Smart Thermal Control and Radiation Protection Materials for Multi-functional Structure of Small Spacecraft

Considering the unique properties of small spacecraft, such as light weight, low power-consumption and high heat flux density, a new kind of lightweight boron carbide （B4C） radiation-protection coating material was proposed. New techniques for preparing LSMO thermal control coating and B4C radiation-protection coating were developed. The sample piece of multi-functional structure was manufactured by using the proposed materials, and a series of performance tests, such as thermal control and radiation-protection behaviors were evaluated. Test results show that： the emissivity of the multi-functional structure varies from 0.42 to 0.86 at 240 K to 353 K and the phase transition temperature is about 260 K. The electron radiation-protection ability of the multi-functional structure is 3.3 times better than that of Al material. The performance index of this multi-functional structure can meet the requirements for space application in on-board electronic equipment.

Multiferroic properties of Bi_(5.75)R_(0.25)Fe_(1.4)Ni_(0.6)Ti_(3)O_(18)(R=Eu,Sm,Nd,Bi and La)ceramics

An improved technique was used to prepare the ceramic samples of Bi_(5.75)R_(0.25)Fe_(1.4)Ni_(0.6)Ti_(3)O_(18)(BRFNT,R=Eu,Sm,Nd,Bi,and La).The five-layer Aurivillius phase of the samples was confirmed by X-ray diffraction(XRD)without detectable impurities.BRFNT samples exhibit the pseudo-tetragonal except the orthorhombic BSmFNT samples.The characteristic plate-like morphology was revealed by field emission transmission electron microscopy(FETEM)images.At ambient tempe rature,all the samples present both ferroelectric and magnetic properties and BEuFNT shows the best ferroelectric behavior with its remanent polarization as high as 14.9μC/cm^(2)under 155 kV/cm,which is three times higher than that of Bi_(5.75)R_(0.25)Fe_(1.4)Ni_(0.6)Ti_(3)O_(18).Moreover,the remanent magnetization of BEuFNT is increased up to 1.20 emu/g compared to that of Bi_(5.75)R_(0.25)Fe_(1.4)Ni_(0.6)Ti_(3)O_(18)which is only 0.53 emu/g.With increasing radius of the introduced A-site ions,the ferroelectric phase transition temperature(T_(CE))is decreased while the magnetic phase transition temperature(T_(CM))fluctuates.The decrease in both T_(CE)and T_(CM) corresponds to the upward shift of the related Raman modes and vice versa,indicating that the T_(CE)and the T_(CM) depend not only on the t factor,but also on the strength of the covalent bonds.

Effect of thickness on infrared optical property of VO2 film deposited by magnetron sputtering

A series of VO2 films with different thicknesses(from about 25 nm to 250 nm)were prepared on sapphire substrates by radio frequency magnetron sputtering.The deposition times varied from 15 min to 150 min.The metal to insulator transitions(MIT)of the films were studied.The optical transmittance of the films to infrared light(with a wavelength of 4.0μm)at room temperature(30℃)varied significantly with film thickness,ranging from 86.53%to 41.01%.The modulation property also changes with thickness,decreasing from 22.89%to 14.74%.The phase transition temperature remained approximately 70℃during heating,and approximately 53℃during cooling,despite a tenfold increase in the deposition time,and the resulting thickness of the films.Raman spectroscopy of the films indicated that the intensities of the characteristic peaks corresponding to V2O5 increase with the increasing of film thickness.Temperature-dependent Raman spectroscopy indicated that the peaks corresponding to VO2 undergo reversible changes during heating and cooling of the films,while the peaks corresponding to V2O5 remain unchanged throughout.Careful control of the V2O5 content of the films(by varying the duration of the deposition process)allows control over their transmittance and optical modulation properties without changes in the phase transition temperature.This provides a new method of controlling the optical properties of these materials and shows promise for their potential applications in thermochromic windows.