Effect of distribution shape on the melting transition, local ordering,and dynamics in a model size-polydisperse two-dimensional fluid

We study the effect of particle size polydispersity(δ) on the melting transition(T*), local ordering, solid–liquid coexistence phase and dynamics of two-dimensional Lennard–Jones fluids up to moderate polydispersity by means of computer simulations. The particle sizes are drawn at random from the Gaussian(G) and uniform(U) distribution functions.For these systems, we further consider two different kinds of particles, viz., particles having the same mass irrespective of size, and in the other case the mass of the particle scales with its size. It is observed that with increasing polydispersity,the value of T*initially increases due to improved packing efficiency(φ) followed by a decrease and terminates at δ ≈8%(U-system) and 14%(G-system) with no significant difference for both mass types. The interesting observation is that the particular value at which φ drops suddenly coincides with the peak of the heat capacity(CP) curve, indicating a transition. The quantification of local particle ordering through the hexatic order parameter(Q_6), Voronoi construction and pair correlation function reveals that the ordering decreases with increasing δ and T. Furthermore, the solid–liquid coexistence region for the G-system is shown to be comparatively wider in the T –δ plane phase diagram than that for the U system. Finally, the study of dynamics reveals that polydisperse systems relax faster compared to monodisperse systems;however, no significant qualitative differences, depending on the distribution type and mass polydispersity, are observed.

Cationic ordering transition in oxygen-redox layered oxide cathodes

Understanding the structural origin of the competition between oxygen 2p and transition-metal 3d orbitals in oxygen-redox(OR)layered oxides is eminently desirable for exploring reversible and high-energy-density Li/Na-ion cathodes.Here,we reveal the correlation between cationic ordering transition and OR degradation in ribbon-ordered P3-Na_(0.6)Li_(0.2)Mn_(0.8)O_(2) via in situ structural analysis.Comparing two different voltage windows,the OR capacity can be improved approximately twofold when suppressing the in-plane cationic ordering transition.We find that the intralayer cationic migration is promoted by electrochemical reduction from Mn^(4+)to Jahn–Teller Mn^(3+)and the concomitant NaO_(6) stacking transformation from triangular prisms to octahedra,resulting in the loss of ribbon ordering and electrochemical decay.First-principles calculations reveal that Mn^(4+)/Mn^(3+)charge ordering and alignment of the degenerate eg orbital induce lattice-level collective Jahn–Teller distortion,which favors intralayer Mn-ion migration and thereby accelerates OR degradation.These findings unravel the relationship between in-plane cationic ordering and OR reversibility and highlight the importance of superstructure protection for the rational design of reversible OR-active layered oxide cathodes.

Geometric regulation of collective cell tangential ordering migration

Collective cell migration is a coordinated movement of multi-cell systems essential for various processes throughout life.The collective motions often occur under spatial restrictions,hallmarked by the collective rotation of epithelial cells confined in circular substrates.Here,we aim to explore how geometric shapes of confinement regulate this collective cell movement.We develop quantitative methods for cell velocity orientation analysis,and find that boundary cells exhibit stronger tangential ordering migration than inner cells in circular pattern.Furthermore,decreased tangential ordering movement capability of collective cells in triangular and square patterns are observed,due to the disturbance of cell motion at unsmooth corners of these patterns.On the other hand,the collective cell rotation is slightly affected by a convex defect of the circular pattern,while almost hindered with a concave defect,also resulting from different smoothness features of their boundaries.Numerical simulations employing cell Potts model well reproduce and extend experimental observations.Together,our results highlight the importance of boundary smoothness in the regulation of collective cell tangential ordering migration.

The chemical environment and structural ordering in liquid Mg-Y-Zn system:An ab-initio molecular dynamics investigation of melt for the formation mechanism of LPSO structure

In an effort to clarify the formation mechanism of LPSO structure in Mg-Y-Zn alloy,the chemical environment and structural ordering in liquid Mg-rich Mg-Y-Zn system are investigated with the aid of ab-initio molecular dynamics simulation.In liquid Mg-rich Mg-Y alloys,the strong Mg-Y interaction is determined,which promotes the formation of fivefold symmetric local structure.For Mg-Zn alloys,the weak Mg-Zn interaction results in the fivefold symmetry weakening in the liquid structure.Due to the coexistence of Y and Zn,the strong attractive interaction is introduced in liquid Mg-Y-Zn ternary alloy,and contributes to the clustering of Mg,Y,Zn launched from Zn.What is more,the distribution of local structures becomes closer to that in pure Mg compared with that in binary Mg-Y and Mg-Zn alloys.These results should relate to the origins of the Y/Zn segregation zone and close-packed stacking mode in LPSO structure,which provides a new insight into the formation mechanism of LPSO structure at atomic level.

Characterization of local chemical ordering and deformation behavior in high entropy alloys by transmission electron microscopy

Short-range ordering(SRO)is one of the most important structural features of high entropy alloys(HEAs).However,the chemical and structural analyses of SROs are very difficult due to their small size,complexed compositions,and varied locations.Transmission electron microscopy(TEM)as well as its aberration correction techniques are powerful for characterizing SROs in these compositionally complex alloys.In this short communication,we summarized recent progresses regarding characterization of SROs using TEM in the field of HEAs.By using advanced TEM techniques,not only the existence of SROs was confirmed,but also the effect of SROs on the deformation mechanism was clarified.Moreover,the perspective related to application of TEM techniques in HEAs are also discussed.

The B-site ordering in RFe_(0.5)Cr_(0.5)O_(3)ceramics and its effect on magnetic properties

To insight into the B-site ordering in RFe_(0.5)Cr_(0.5)O_(3)ceramics,a series of RFe_(0.5)Cr_(0.5)O_(3)ceramics(R=La,Y,Lu)were synthesized by the sol-gel method,and the structural and magnetic properties were systemically investigated.By using the Rietveld refinement of all samples,it is found that the structural distortion is increased as the R ionic radius decreases,leading to the weakened interactions between Fe/Cr ions.Moreover,the Fe and Cr are arranged in disorder in LaFe_(0.5)Cr_(0.5)O_(3),but partially ordered in YFe_(0.5)Cr_(0.5)O_(3)and LuFe_(0.5)Cr_(0.5)O_(3),showing an increasing trend of the proportion of ordered domains with the decrease of R ionic radius.Through fitting the temperature-dependent magnetizations,it is identified that the magnetization reversal(MR)in disorder LaFe_(0.5)Cr_(0.5)O_(3)is resulted from the competition between the moments of Cr and Fe sublattices.In the partially ordered YFe_(0.5)Cr_(0.5)O_(3)and LuFe_(0.5)Cr_(0.5)O_(3)ceramics,because of the presence of Fe-O-Cr networks in the ordered domains whose moment is antiparallel to that of Fe-O-Fe and Cr-O-Cr in the disordered domains,the compensation temperature T_(comp)of MR is increased by nearly 50 K.These results suggest that the changing of R-site ions could be used very effectively to modify the Fe-O-Cr ordering,apart from the structural distortion,which has a direct effect on the magnetic exchange interactions in RFe_(0.5)Cr_(0.5)O_(3)ceramics.Then at values of composition where ordered domains are expected to be larger in number as compared to disordered domains and with a weaker structural distortion,one can expect a higher transition temperature Tcomp,providing a different view for adjustment of the magnetic properties of RFe_(0.5)Cr_(0.5)O_(3)ceramics for practical applications.

A Distributed Photovoltaics Ordering Grid-Connected Method for Analyzing Voltage Impact in Radial Distribution Networks

In recent years,distributed photovoltaics(DPV)has ushered in a good development situation due to the advantages of pollution-free power generation,full utilization of the ground or roof of the installation site,and balancing a large number of loads nearby.However,under the background of a large-scale DPV grid-connected to the county distribution network,an effective analysis method is needed to analyze its impact on the voltage of the distribution network in the early development stage of DPV.Therefore,a DPV orderly grid-connected method based on photovoltaics grid-connected order degree(PGOD)is proposed.This method aims to orderly analyze the change of voltage in the distribution network when large-scale DPV will be connected.Firstly,based on the voltagemagnitude sensitivity(VMS)index of the photovoltaics permitted grid-connected node and the acceptance of grid-connected node(AoGCN)index of other nodes in the network,thePGODindex is constructed to determine the photovoltaics permitted grid-connected node of the current photovoltaics grid-connected state network.Secondly,a photovoltaics orderly grid-connected model with a continuous updating state is constructed to obtain an orderly DPV grid-connected order.The simulation results illustrate that the photovoltaics grid-connected order determined by this method based on PGOD can effectively analyze the voltage impact of large-scale photovoltaics grid-connected,and explore the internal factors and characteristics of the impact.

Normal ordering and antinormal ordering of the operator （fQ＋gP）n and some of their applications

In this paper by virtue of the technique of integration within an ordered product （IWOP） of operators and the intermediate coordinate-momentum representation in quantum optics, we derive the normal ordering and antinormal ordering products of the operator （fQ＋gP）n when n is an arbitrary integer. These products are very useful in calculating their matrix elements and expectation values and obtaining some useful mathematical formulae. Finally, the applications of some new identities are given.

Ultrasonic Study on Charge Ordering in Nd0.5Ca0.5Mn1-xAlxO3(x=0,0.03)

The ultrasonic, magnetic and transport properties of Nd0.5Ca0.5Mn1-xAlxO3 （x=0, 0.03） were studied from 15 to 300 K. The temperature dependencies of resistivity and magnetization show that Nd0.5Ca0.5MnO3 undergoes a charge ordering transition at TCO-257 K. An obvious softening of the longitudinal sound velocity above TCO and a dramatic stiffening below Too accompanied by an attenuation peak were observed. These features imply a strong electron phonom interaction via the Jahn-Teller effect iu the sample, Another broad attenuation peak was observed at around Tp-80 K. This anomaly is attributed to the phase separtion between the antiferromagnetic （AFM） and paramagnetic （PM） phases and gives a direct evidence for spin-phonon coupling in the compound. For the x=0.03 sample, both the minimum of sound velocity and attenuation peaks shift to a lower temperature. The results indicate that the charge ordering and CE-type AFM state in Nd0.5Ca0.5MnO3 are both partially suppressed by replacing Mn with A1.

ORDERING TRANSFORMATION OF γ TO γ_1 IN TiAl+Nb SYSTEM

A series of TiAl+Nb alloys with various Nb contents has been employed to explore phase relationship and the evolution of microstructure.A new ordered γ derivative (γ1) has been observed in the alloy containing 20 at% Nb.The additional diffraction spots added to the diffraction pattern of L10 (TiAl) structure have been found in the alloy containing Nb up to 11 at% in terms of further ordering.The transformation from L10 (TiAl) structure to the further ordering phase,γ1,is a continuous ordering process with the substitution of Nb atoms for Ti atoms in alloys with over-stoichiometric Al content of TiAl.The possible transformtion characterzation has been discussed.

Tuning charge and orbital ordering in DyNiO_(3) by biaxial strain

The first-principles calculations were used to explore the tunable electronic structure in DyNiO_(3)(DNO)under the effects of the biaxial compressive and tensile strains.We explored how the biaxial strain tunes the orbital hybridization and influences the charge and orbital ordering states.We found that breathing mode and Jahn–Teller distortion play a primary role in charge ordering state and orbital ordering state,respectively.Additionally,the calculated results revealed that the biaxial strain has the ability to manipulate the phase competition between the two states.A phase transition point has been found under tensile train.If the biaxial train is larger than the point,the system favors orbital ordering state.If the strain is smaller than the point,the system is in charge ordering state favorably.

New atom movement mechanism for tracking path on disordering AuCuI(A_8^(Au)A_4^(Cu)) compound

Taking experimental path on disordering AuCuI（AAuCu8A4）composed of A Au8 and ACu4 stem alloy genes as an example, three discoveries and a method were presented. The ability of Au Cu I（AAu Cu8 A4）to keep structure stabilization against changing temperature is attributed to the fact that the AAu8 and ACu4 potential well depths greatly surpass their vibration energies, which leads to the subequilibrium of experimental path. A new atom movement mechanism of AuCuI（AAuACu84）to change structure for suiting variation in temperature is the resonance activating-synchro alternating of alloy genes, which leads to heterogeneous and successive subequilibrium transitions. There exists jumping order degree, which leads to the existence of jumping Tj-temperature and an unexpected so-called ＂retro-effect＂ about jumping temperature retrograde shift to lower temperatures upon the increasing heating rate. A set of subequilibrium holographic network path charts were obtained by the experimental mixed enthalpy path method.

Destruction of charge ordering phase in La_(0.4)Ca_(0.6)MnO_3 induced by low Cr doping

Polycrystalline samples of La0.4Cao.6Mn1-xCrxO3 （x = 0.00, 0.02, 0.04, 0.06） were prepared by the solid state reaction method. The influence of Cr3＋ substitution for Mn3＋ on the magnetic property and charge ordering phase of La0.4Ca0.6MnO3 was studied through the measurements of X-ray diffraction （XRD）, magnetization-temperature （M-T） curves and electron spin resonance （ESR） spectra. The experimental results indicate that the mother＇s body of La0.4Ca0.6MnO3 has very complicated magnetic structure, exhibits charge ordering phase at 258 K, and shows long-range strongly correlated charge ordering-antiferromagnetism （CO-AFM） phase from 175 to 50 K. Spin glass state appears when the temperature decreases to about 41 K. When the Cr substitution amount is x = 0.06, the charge ordering phase of the mother＇s body is de-stroyed, because the Cr3＋ substitution for Mn3＋ destroys the spin order of CE-type antiferromagnetism, and thus leads to the melting of charge ordering. It is verified experimentally that the strong coupling between charge order and spin order exists in the charge order system of CE-type antiferromagnetism.

Structure learning on Bayesian networks by finding the optimal ordering with and without priors

Ordering based search methods have advantages over graph based search methods for structure learning of Bayesian networks in terms on the efficiency. With the aim of further increasing the accuracy of ordering based search methods, we first propose to increase the search space, which can facilitate escaping from the local optima. We present our search operators with majorizations, which are easy to implement. Experiments show that the proposed algorithm can obtain significantly more accurate results. With regard to the problem of the decrease on efficiency due to the increase of the search space, we then propose to add path priors as constraints into the swap process. We analyze the coefficient which may influence the performance of the proposed algorithm, the experiments show that the constraints can enhance the efficiency greatly, while has little effect on the accuracy. The final experiments show that, compared to other competitive methods, the proposed algorithm can find better solutions while holding high efficiency at the same time on both synthetic and real data sets.

Regression model for stabilization energies associated with anion ordering in perovskite-type oxynitrides

Certain perovskite-type oxynitrides have bandgaps suitable for renewable hydrogen production via photocatalytic and photoelectrochemical water splitting under visible light.Understanding the ordering of oxide and nitride anions in these materials is important because this ordering affects their semiconductor properties.However, the numerous possible orderings complicate systematic analyses based on density functional theory(DFT) calculations using defined elemental arrangements.This work shows that anion ordering in large-scale supercells within perovskite-type oxynitrides can be rapidly predicted based on machine learning, using BaNbO2N(capable of oxidizing water under irradiation up to 740 nm) as an example.Machine learning allows the calculation of the total energy of BaNbO2N directly from randomly selected initial atomic placements without costly structural optimization, thus reducing the computational cost by more than 99.99%.Combined with the Metropolis Monte Carlo method, machine learning permits exploration of the stable anion orderings of large supercells without costly DFT calculations.This work therefore demonstrates a means of predicting the properties of functional materials having complex compositions based on the most realistic elemental arrangements in conjunction with reasonable computational loads.

New Bosonic Operator Ordering Identities Gained by the Entangled State Representation and Two－Variable Hermite Polynomials

Based on the technique of integration within an ordered product of operators, we derive new bosonic operators, ordering identities by using entangled state representation and the properties of two-variable Hermite polynomials , and vice versa. In doing so, some concise normally (antinormally) ordering operator identities, such as : are obtained.

A New Kind of Two-Fold Integration Transformation in Phase Space and Its Uses in Weyl Ordering of Operators

We propose a new two-fold integration transformation in p-q phase space∫∫^∞-∞dpdq/π e^2i（p-x）（q-y）f（p,q）≡G（x,y）,which possesses some well-behaved transformation properties. We apply this transformation to the Weyl ordering of operators, especially those Q-P ordered and P-Q ordered operators.

Research on charge ordering and magnetic properties in La_(0.3)Ca_(0.7)Mn_(1-x)W_xO_3 system

The perovskite manganite sample La0.3Ca0.7Mn1-xWxO3 （x = 0.08, 0.12） was prepared by the solid-state reaction method. The effect of W doping on the Mn site to La0.3Ca0.7MnO3 charge ordering phase and the changing process of magnetic properties were studied through the measurement of the M-T curve, M-H curves, and ESR curves of the sample. The results showed that when x = 0.08, the charge ordering （CO） phase exists in the system, the transition temperature Tco= 275 K, and the system exhibits PM when T 〉 275 K. The system transforms from spin-disordering paramagnetism to spin-ordering antiferromagnetism in the charge ordering state with the temperature decreasing from 275 K to 230 K. The long-range antiferromagnetism forms and AFM/CO states coexist between 230 K and 5 K. There is a little ferromagnetic component in the AFM/CO background in a low temperature range. When x = 0.12, the CO phase in the system has almost melted completely. There is a little remnant of the CO phase below 150 K. The system exhibits paramagnetism when T 〉 150 K and transforms from paramagnetism to ferromagnetism when T〈 150 K.

Influence of the Jahn-Teller distortion on magnetic ordering in TbMn_(1-x)Fe_xO_3

The Jahn-Teller distortion plays an important role in determining the exchange interaction in rare-earth manganites.In this work we study the influence of the Jahn-Teller distortion on the magnetic structures of TbMn1-xFexO3（x = 0,0.02,0.05,0.10,and 0.20） single crystals in the basal MnO2 plane.The decrease in the quadruple splitting with the increasing Fe doping indicates the reduction of the Jahn-Teller distortion,which makes the nearest neighboring（NN） FM interaction dominant over the next nearest neighbor（NNN） AFM interaction.This alteration is favorable for the development of A-type AFM ordering instead of the spiral magnetic ordering,which collapses when x ≥ 0.05.The analysis of dielectric data indicates that the ferroelectricity is arising from the peculiar spiral magnetic ordering.

Joint optimization of inspection-based and age-based preventive maintenance and spare ordering policies for single-unit systems

This paper presents a joint optimization policy of preventive maintenance(PM)and spare ordering for single-unit systems,which deteriorate subject to the delay-time concept with three deterioration stages.PM activities that combine a non-periodic inspection scheme with age-replacement are implemented.When the system is detected to be in the minor defective stage by an inspection for the first time,place an order and shorten the inspection interval.If the system has deteriorated to a severe defective stage,it is either repaired imperfectly or replaced by a new spare.However,an immediate replacement is required once the system fails,the maximal number of imperfect maintenance(IPM)is satisfied or its age reaches to a pre-specified threshold.In consideration of the spare’s availability as needed,there are three types of decisions,i.e.,an immediate or a delayed replacement by a regular ordered spare,an immediate replacement by an expedited ordered spare with a relative higher cost.Then,some mutually independent and exclusive renewal events at the end of a renewal cycle are discussed,and the optimization model of such a joint policy is further developed by minimizing the long-run expected cost rate to find the optimal inspection and age-replacement intervals,and the maximum number of IPM.A Monte-Carlo based integration method is also designed to solve the proposed model.Finally,a numerical example is given to illustrate the proposed joint optimization policy and the performance of the Monte-Carlo based integration method.