Wave localization in randomly disordered periodic layered piezoelectric structures

Considering the mechnoelectrical coupling, the localization of SH-waves in disordered periodic layered piezoelectric structures is studied. The waves propagating in directions normal and tangential to the layers are considered. The transfer matrices between two consecutive unit cells are obtained according to the continuity conditions. The expressions of localization factor and localization length in the disordered periodic structures are presented. For the disordered periodic piezoelectric structures, the numerical results of localization factor and localization length are presented and discussed. It can be seen from the results that the frequency passbands and stopbands appear for the ordered periodic structures and the wave localization phenomenon occurs in the disordered periodic ones, and the larger the coefficient of variation is, the greater the degree of wave localization is. The widths of stopbands in the ordered periodic structures are very narrow when the properties of the consecutive piezoelectric materials are similar and the intervals of stopbands become broader when a certain material parameter has large changes. For the wave propagating in the direction normal to the layers the localization length has less dependence on the frequency, but for the wave propagating in the direction tangential to the layers the localization length is strongly dependent on the frequency.

Synthesis and Crystal Structure of 2-Dehydroabietyl-5-ethylsulfanyl-1,2,3,4-tetrazole

Six novel tetrazoles were designed, synthesized and characterized by NMR and elemental analysis. 2-Dehydroabietyl-5-ethylsulfanyl-1,2,3,4-tetrazole （4b）, C23H34N4S, was structurally determined by single-crystal X-ray diffraction. It crystallizes in the orthorhombic system, space group P212121, with a = 7.391（3）, b = 12.580（3）, c = 24.036（8） A^°, V= 2234.8（13） A^°^3, Z = 4, M, = 398.60, Dc = 1.185 g/cm^3, μ = 0.160 mm^-1, F（000） = 864, the final R = 0.0499 and wR = 0.0638 for 1228 observed reflections with I 〉 2σ（I）. There are four rings in the crystal structure, and C（14） adopts the R absolute configuration. In addition, disordered C（19）, C（20）, C（21）, C（22） and C（23） exist in the crystal structure.

Synthesis and Crystal Structure of 2-Ethoxycarbonylmethyl-8-chloro-3a,4-dihydro-3a-methyl-chromeno[4,3-c]pyrazol-3(2H)-one

The crystal structure of the title compound 2-ethoxycarbonylmethyl-8-chloro-3a,4-dihydro-3a-methyl-chromeno[4,3-c]pyrazol-3（2H）-one（C15H15ClN2O4,Mr = 322.74） has been prepared and determined by single-crystal X-ray diffraction.The crystal is of orthorhombic,space group Pccn with a = 16.7246（10）,b = 19.6626（12）,c = 9.3013（6） ,V = 3058.7（3） 3,Z = 8,Dc = 1.402 g/cm3,μ = 0.269 mm-1,F（000） = 1344,the final R = 0.0506 and wR = 0.1464 for 2568 reflections with I 〉 2σ（I）.In addition,disordered C（14） and C（15） atoms exist in the crystal structure.

Bismuth-based halide double perovskite Cs_(2)KBiCl_(6): Disorder and luminescence

A new bismuth-based halide double perovskite Cs_(2)KBiCl_(6) was isolated successfully through solid-state reactions and investigated using X-ray and neutron diffraction.Rather than an ordered structure,the crystal structure consists of shifted Cs,K,Bi,and Cl sites from the ideal positions with fractional occupancy in compensation,leading to variable local coordination of Cs^(+)ions,as revealed by^(133)Cs solid-state nuclear magnetic resonance spectroscopy.Cs_(2)KBiCl_(6) displays volume hysteresis at 5-298 K range upon heating and cooling.The Cs_(2)KBiCl_(6) has a direct bandgap of 3.35(2)eV and red-shift luminescence of around 600 nm upon Mn doping compared with the Na analogue.The stabilization of disordered structure in Cs_(2)KBiCl_(6) is related to two factors including the large-sized K^(+)cation which prefers to coordinate with more than six Cl^(-),and the Bi^(3+)with 6s^(2) lone pair which has a preference for a local asymmetric environment.These findings could have general application and help to understand the structure and property of halide perovskites.

First-principles investigation of B2 partial disordered structure,martensitic transformation, elastic and magnetic properties of all-d-metal Ni-Mn-Ti Heusler alloys

In this work,the B2 partial disordered structure of the austenitic parent phase,martensitic transformation,elastic and magnetic properties of the Ni8 Mn4+xTi4-x(x=0,1 and 2) Heusler alloys have been systematically investigated by the first-principles calculations.The preferential atomic occupation of B2 structure is one Ti atom exchange with the nearest neighboring Mn atom from the view of lowest energy principle.This disordered exchange sites(Mn-Ti) and the excess Mn atoms occupying the Ti sites(MnTi)could reduce the nearest Mn-Mn distance,resulting in the anti ferromagnetic state in the austenitic and martensitic phases of the alloys.The total magnetic moment of the alloy decreases with the increasing Mn content;it is ascribed to the antiferromagnetic magnetic moments of the excess Mn atoms.When x=0,the alloy does not undergo martensitic transformation since the austenite has absolute phase stability.The martensitic transformation will occur during cooling process for x=1 or 2,owing to the energy difference between the austenite and the martensite could provide the driving force for the phase transformation.The elastic properties of the cubic austenitic phase for the Ni2 MnTi alloy is calculated,and the results reveal the reason why Ni-Mn-Ti alloy has excellent mechanical properties.The origin of martensitic transformation and magnetic properties was discussed based on the electronic density of states.

Transport properties of a random binary side-coupled chain

We investigate the transport properties of a random binary side-coupled chain by using the transfer-matrix technique. It is found that there are resonant states in the systems with short-range correlations between the host chain atoms and the side-coupled atoms. The analytic expressions for the extended states are also presented in the systems with the side couplings between like atoms and between unlike atoms.

Transport properties of a ladder with two random dimer chains

We investigate the transport properties of a ladder with two random dimer （RD） chains. It is found that there are two extended states in the ladder with identical RD chains and a critical state regarded as an extended state in the ladder with pairing RD chains. Such a critical state is caused by the chiral symmetry. The ladder with identical RD chains can be decoupled into two isolated RD chains and the ladder with pairing RD chains can not. The analytic expressions of the extended states are presented for the ladder with identical RD chains.

Crystallization evolution and relaxation behavior of high entropy bulk metallic glasses using microalloying process

The role of the microalloying process in relaxation behavior and crystallization evolution of Zr_(20) Cu_(20) Ni_(20) Ti_(20) Hf_(20) high entropy bulk metallic glass(HEBMG) was investigated. We selected Al and Nb elements as minor elements, which led to the negative and positive effects on the heat of mixing in the master HEBMG composition, respectively. According to the results, both elements intensified β relaxation in the structure;however, α relaxation remained stable. By using different frequencies in dynamic mechanical analysis, it was revealed that the activation energy of β relaxation for the Nb-added sample was much higher, which was due to the creation of significant structural heterogeneity under the microalloying process. Moreover, it was found that Nb addition led to a diversity in crystallization stages at the supercooled liquid region.It was suggested that the severe structural heterogeneity in the Nb-added sample provided multiple energy-level sites in the structure for enhancing the crystallization stages.

First-principles study of structural, elastic, and thermodynamic properties of ZrHf alloy

Structural parameters, elastic constants, and thermodynamic properties of ordered and disordered solid solutions of ZrHf alloys are investigated through first-principles calculations based on density-functional theory （DFF）. The special quasi-random structure （SQS） method is used to model the disordered phase as a single unit cell, and two lamella structures are generated to model the ordered alloys. Small strains are applied to the unit cells to measure the elastic behavior and mechanical stability of ZrHf alloys and to obtain the independent elastic constants by the stress-strain relationship. Phonon dispersions and phonon density of states are presented to verify the thermodynamic stability of the considered phases. Our results show that both the ordered and disordered phases of ZrHf alloys are structurally stable. Based on the obtained phonon frequencies, thermodynamic properties, including Gibbs free energy, entropy, and heat capacity, are predicted within the quasi-harmonic approximation. It is verified that there are no obvious differences in energy between ordered and disordered phases over a wide temperature range.

First-principles calculations of structural and electronic properties of Tl_xGa_(1-x)As alloys

The zincblende ternary alloys Tl_xGa_（1-x） As（0 〈 x 〈 1） are studied by numerical analysis based on the plane wave pseudopotential method within the density functional theory and the local density approximation. To model the alloys,16-atom supercells with the 2 × 2 × 2 dimensions are used and the dependency of the lattice parameter, bulk modulus,electronic structure, energy band gap, and optical bowing on the concentration x are analyzed. The results indicate that the ternary Tl_xGa_（1-x） As alloys have an average band gap bowing parameter of 4.48 eV for semiconductor alloys and 2.412 eV for semimetals. It is found that the band gap bowing strongly depends on composition and alloying a small Tl content with GaAs produces important modifications in the band structures of the alloys.

Carbon honeycomb structure with high axial thermal transport and strong robustness

Thermal transport properties of low-dimensional nanomaterials are highly anisotropic and sensitive to the structural disorder,which can greatly limit their applications in heat dissipation.In this work,we unveil that the carbon honeycomb structures which have high in-plane thermal conductivity simultaneously possess high axial thermal conductivity.Based on non-equilibrium molecular dynamics simulations,we find that the intrinsic axial thermal conductivity of carbon honeycomb structure reaches 746 W·m^(-1)·K^(-1)at room temperature,comparable to that of good heat dissipation materials such as hexagonal boron nitride.By comparing the phonon transmission spectrum between carbon honeycombs and few layer graphene,the physical mechanism responsible for the high axial thermal conductivity of carbon honeycombs is discussed.More importantly,our simulation results further demonstrate that the high axial thermal conductivity of carbon honeycomb structure is robust to the structural disorder,which is a common issue during the mass production of the carbon honeycomb structure.Our study suggests that the carbon honeycomb structure has unique advantages to serve as the thermal management material for practical applications.

Slight Structural Disorder in Bithiophene-based Random Terpolymers with Improved Power Conversion Efficiency for Polymer Solar Cells

A series of random terpolymers P2-P5 were designed and synthesized by randomly embedding 5 mol%, 10 mol%, 15 mol% and 25 mol% feed ratios of low cost 2,2-bithiophene as the third monomer to the famous donor-acceptor （D-A） type copolymer PTBT-Th （P1）. All polymers showed similar molecular weight with number-average molecular weight （Mn） and weight-average molecular weight （Mw） in the range of （59-74） and （93-114） kg·mol-1, respectively, to ensure a fair comparison on the structure-property relationships. Compared with the control copolymer PTBT-Th, the random terpolymers exhibited enhanced absorption intensity in a wide range from 400 nm to 650 nm in both solution and film as well as in polymer/PC71BM blends. From grazing incident wide-angle X-ray diffraction （GIWAXS）, compared with the regularly alternated copolymer PTB7-Th, the random terpolymers demonstrated mild structural disorder with reduced （100） lamellar stacking and slightly weakened （010） π-π stacking for the polymers as well as slightly reduced PC71BM aggregation in polymer/PC71BM blends. However, the measured hole mobility for terpolymers （（1.20-3.73） × 10 -4 cm2·V-1·s-1） was evaluated to be comparable or even higher than 1.35 × 10 -4 cm2·V-1 ·s-1 of the alternative copolymer. Enhanced average power conversion efficiency （PCE） from 7.35% to 8.11% and 7.79% to 8.37% was observed in both conventional and inverted device architectures from copolymer P1 to terpolymers P4, while further increasing the 2,2-bithiophene feed ratio decreased the PCE.

Candidate Biomarkers in Children with Autism Spectrum Disorder: A Review of MRI Studies

Searching for effective biomarkers is one of the most challenging tasks in the research ？eld of Autism Spectrum Disorder（ASD）. Magnetic resonance imaging（MRI） provides a non-invasive and powerful tool for investigating changes in the structure, function, maturation,connectivity, and metabolism of the brain of children with ASD. Here, we review the more recent MRI studies in young children with ASD, aiming to provide candidate biomarkers for the diagnosis of childhood ASD. The review covers structural imaging methods, diffusion tensor imaging, resting-state functional MRI, and magnetic resonance spectroscopy. Future advances in neuroimaging techniques, as well as cross-disciplinary studies and largescale collaborations will be needed for an integrated approach linking neuroimaging, genetics, and phenotypic data to allow the discovery of new, effective biomarkers.

Crystal growth,structure and laser performance of a new Yb^(3+):KBaY(MoO_(4))_(3) crystal

A Yb^(3+):KBaY(MoO_(4))_(3)(Yb^(3+):KBYM)crystal with dimensions of 51 mm×27 mm × 10 mm was successfully grown by the TSSG method.The characteristics of the crystal structure and probability of good optical properties were analyzed.The absorption and emission spectra of Yb^(3+):KBYM crystal exhibit broadened bands,with the maximum absorption cross-sections of 1.17 × 10^(-20),1.44×10^(-20) and 1.37 × 10^(-20) cm^(2) at976 nm for X-,Y-and Z-polarizations,respectively.The corresponding absorption FWHMs are as wide as 77,46 and 55 nm.The well-known re-absorption effect of Yb^(3+) in the crystal is discussed.Two methods,the Fiichtbauer-Ladenburg method(FL)and reciprocity method(RM)were adopted to compute the emission cross-sections and results show a certain discrepancy but the errors are allowable.The laser potentiality of the Yb^(3+):KBYM crystal was also evaluated by calculations of minimum inversion fractionβmin,saturation pump intensity Isat,the minimum pump intensity Imin and gain cross-sections spectra.Laser experiment was carried out and Watt-level continuous wave laser has been realized.Results indicate that the Yb^(3+):KBYM crystal with a disordered structure may be a potential laser media that can be used to generate tunable and ultrashort pulse laser emissions with high quality beam.

Ca_(1−x)Li_(x)Al_(1−x)Si_(1+x)N_(3):Eu^(2+) solid solutions as broadband,color-tunable and thermally robust red phosphors for superior color rendition white light-emitting diodes

Color rendition,luminous efficacy and reliability are three key technical parameters for white light-emitting diodes(wLEDs)that are dominantly determined by down-conversion phosphors.However,there is usually an inevitable trade-off between color rendition and luminescence efficacy because the spectrum of red phosphor(that is,spectral broadness and position)cannot satisfy them simultaneously.In this work,we report a very promising red phosphor that can minimize the aforementioned trade-off via structure and band-gap engineering,achieved by introducing isostructural LiSi_(2)N_(3) into CaAlSiN_(3):Eu^(2+).The solid solution phosphors show both substantial spectra broadening(88→117 nm)and blueshift(652→642 nm),along with a significant improvement in thermal quenching(only a 6%reduction at 150℃),which are strongly associated with electronic and crystal structure evolutions.The broadband and robust red phosphor thus enables fabrication of super-high color rendering wLEDs(Ra=95 and R9=96)concurrently with the maintenance of a high-luminous efficacy(101 lm W^(−1)),validating its superiority in highperformance solid state lightings over currently used red phosphors.

Selective introduction of surface defects in anatase TiO2 nanosheets for highly efficient photocatalytic hydrogen generation

Defect engineering greatly enhances the cat-alytic activity of transition metal semiconductor photocat-alysts.Recently,localized surface defects engineering has been intensively researched,but it still remains challenges on how to tilt the balance to the controllable construction of surface defects rather than bulk ones.Here,we report a facile room-temperature solution processing strategy on(001)facet exposed anatase TiO_(2) nanosheets(ATO),in which localized defects are generated on the surface selectivity with high concentration.To achieve the aspect,lithium-ethylenediamine(Li-EDA)treatment is carried out on(001)facet exposed ATO under a mild condition.The optimized sample exhibits outstanding photocatalytic H_(2) production rates of 9.28 mmol·g^(-1)·h^(-1) with loading 0.5 wt%Pt as co-catalyst(AM 1.5),which is nearly 7.5 times higher than that of the pristine ATO.This defect engi-neering strategy of ATO photocatalyst will spark the ideas for the defects engineering and semiconductor photocata-lyst,which is with important application prospect in solar energy conversion,including hydrogen generation and carbon dioxide reduction.

High-entropy(Y_(0.2)Gd_(0.2)Dy_(0.2)Er_(0.2)Yb_(0.2))2Hf_(2)O_(7) ceramic: A promising thermal barrier coating material

Thermal barrier coating(TBC)materials perform an increasingly important role in the thermal or chemical protection of hot components in a gas turbine.In this study,a novel high entropy hafnate(Y_(0.2)Gd_(0.2)Dy_(0.2)Er_(0.2)Yb_(0.2))_(2)Hf_(2)O_(7) was synthesized by solution combustion method and investigated as a potential TBC layer.The as-synthesized(Y_(0.2)Gd_(0.2)Dy_(0.2)Er_(0.2)Yb_(0.2))_(2)Hf_(2)O_(7) possesses a pure single disordered fluorite phase with a highly homogeneous distribution of rare earth(RE)cations,exhibiting prominent phase stability and excellent chemical compatibility with Al_(2)O_(3) even at 1300°C.Moreover,(Y_(0.2)Gd_(0.2)Dy_(0.2)Er_(0.2)Yb_(0.2))_(2)Hf_(2)O_(7) demonstrates a more sluggish grain growth rate than Y_(2)Hf_(2)O_(7).The thermal conductivity of(Y_(0.2)Gd_(0.2)Dy_(0.2)Er_(0.2)Yb_(0.2))_(2)Hf_(2)O_(7)(0.73-0.93 W m^(-1)K^(-1))is smaller than those of components RE_(2)Hf_(2)O_(7) and many high entropy TBC materials.Beside,the calculated thermal expansion coefficient(TEC)of(Y_(0.2)Gd_(0.2)Dy_(0.2)Er_(0.2)Yb_(0.2))_(2)Hf_(2)O_(7)(10.68×10^(-6)/K,1100°C)is smaller than that of yttriastabilized zirconia(YSZ).Based on the results of this work,(Y_(0.2)Gd_(0.2)Dy_(0.2)Er_(0.2)Yb_(0.2))_(2)Hf_(2)O_(7) is suitable for the next generation TBC materials with outstanding properties.

A sting in the tail： the N-terminal domain of the androgen receptor as a drug target

The role of androgen receptor （AR） in the initiation and progression of prostate cancer （PCa） is well established. Competitive inhibition of the AR ligand-binding domain （LBD） has been the staple of antiandrogen therapies employed to combat the disease in recent years. However, their efficacy has often been limited by the emergence of resistance, mediated through point mutations, and receptor truncations. As a result, the prognosis for patients with malignant castrate resistant disease remains poor. The amino-terminal domain （NTD） of the AR has been shown to be critical for AR function. Its modular activation function （AF-1） is important for both gene regulation and participation in protein-protein interactions. However, due to the intrinsically disordered structure of the domain, its potential as a candidate for therapeutic intervention has been dismissed in the past. The recent emergence of the small molecule EPI-O01 has provided evidence that AR-NTD can be targeted therapeutically, independent of the LBD. Targeting of AR-NTD has the potential to disrupt multiple intermolecular interactions between AR and its coregulatory binding partners, in addition to intramolecular cross-talk between the domains of the AR. Therapeutics targeting these protein-protein interactions or NTD directly should also have efficacy against emerging AR splice variants which may play a role in PCa progression. This review will discuss the role of intrinsic disorder in AR function and illustrate how emerging therapies might target NTD in PCa.

Three distinct optical-switching states in phase-change materials containing impurities:From physical origin to material design

Ge2 Sb2 Te5 is the most widely utilized chalcogenide phase-change material for non-volatile photonic applications,which undergoes amorphous-cubic and cubic-hexagonal phase transition under external excitations.However,the cubic-hexagonal optical contrast is negligible,only the amorphous-cubic phase transition of Ge_(2)Sb_(2)Te_(5) is available.This limits the optical switching states of traditional active displays and absorbers to two.We find that increasing structural disorder difference of cubic-hexagonal can increase optical contrast close to the level of amorphous-cubic.Therefore,an amorphous-cubichexagonal phase transition with high optical contrast is realized.Using this phase transition,we have developed display and absorber with three distinct switching states,improving the switching performance by 50%.Through the combination of first-principle calculations and experiments,we reveal that the key to increasing structural disorder difference of amorphous,cubic and hexagonal phases is to introduce small interstitial impurities(like N)in Ge2 Sb2 Te5,rather than large substitutional impurities(like Ag)previously thought.This is explained by the formation energy and lattice distortion.Based on the impurity atomic radius,interstitial site radius and formation energy,C and B are also potential suitable impurities.In addition,introducing interstitial impurities into phase-change materials with van der Waals gaps in stable phase such as GeSb_(4) Te_(7),GeSb_(2) Te_(4),Ge_(3)Sb_(2) Te_(6),Sb_(2)Te_(3) will produce high optical contrast amorphous-metastable-stable phase transition.This research not only reveals the important role of interstitial impurities in increasing the optical contrast between metastable-stable phases,but also proposes varieties of candidate matrices and impurities.This provides new phase-change materials and design methods for non-volatile optical devices with multi-switching states.

Validity of Chinese Version of the Composite Internationa Diagnostic Interview-3.0 in Psychiatric Settings

Background： The Composite International Diagnostic Interview-3.0 （CIDI-3.0） is a fully structured lay-administered diagnostic interview for the assessment of mental disorders according to ICD-10 and Diagnostic and Statistical Manual of Mental Disorders, Fourth Edition （DSM-IV） criteria. The aim of the study was to investigate the concurrent validity of the Chinese CIDI in diagnosing mental disorders in psychiatric settings. Methods： We recruited 208 participants, of whom 148 were patients from two psychiatric hospitals and 60 healthy people from communities. These participants were administered with CIDI by six trained lay interviewers and the Structured Clinical Interview for DSM-IV Axis I Disorders （SCID-I, gold standard） by two psychiatrists. Agreement between CIDI and SCID-I was assessed with sensitivity, specificity, positive predictive value and negative predictive value. Individual-level CIDI-SCID diagnostic concordance was evaluated using the area under the receiver operator characteristic curve and Cohen＇s K. Results： Substantial to excellent CIDI to SCID concordance was found for any substance use disorder （area under the receiver operator characteristic curve [AUC] = 0.926）, any anxiety disorder （AUC = 0.807） and any mood disorder （AUC = 0.806）. The concordance between the CIDI and the SCID for psychotic and eating disorders is moderate. However, for individual mental disorders, the CIDI-SCID concordance for bipolar disorders （AUC = 0.55） and anorexia nervosa （AUC = 0.50） was insufficient. Conclusions： Overall, the Chinese version of ClDI-3.0 has acceptable validity in diagnosing the substance use disorder, anxiety disorder and mood disorder among Chinese adult population. However, we should be cautious when using it for bipolar disorders and anorexia nervosa.