A Kinetic Transition from Low to High Fragility in Cu-Zr Liquids

Researchers have reported that Cu-Zr liquids are kinetically strong at the best glass-forming compositions. Here we systematically study the temperature dependence of viscosity and diffusion of Cu-Zr liquids using molecular dynamics simulations, and the results illustrate that the better glass formers are actually more fragile close to the glass transition. There is a kinetic transition from low to high fragility when the optimal glass-forming liquids are quenched into glass states. This transition is associated with the more rapid decrease of the excess entropy of the liquids above and close to the glass transition temperature, Tg, compared to other compositions. Accompanied by the transition to high fragility, peaks in the thermal expansivity and specific heat are observed at the optimal compositions. Furthermore, the Stokes Einstein relation is examined over a wide composition range for Cu-Zr alloys, and the results indicate that glass-forming ability closely correlates with dynamical heterogeneity.     

Simulation of Dynamics in Two-Dimensional Vortex Systems in Random Media

Dynamics in two-dimensional vortex systems with random pinning centres is investigated using molecular dynamical simulations. The driving force and temperature dependences of vortex velocity are investigated. Below the critical depinning force Fc, a creep motion of vortex is found at low temperature. At forces slightly above Fc, a part of vortices flow in winding channels at zero temperature. In the vortex channel flow region, we observe the abnormal behaviour of vortex dynamics： the velocity is roughly independent of temperature or even decreases with temperature at low temperatures. A phase diagram that describes different dynamics of vortices is presented.     

Magnetocaloric and magnetic properties of La_2NiMnO_6 double perovskite

The magnetic effect and the magnetocaloric effect in La_2NiMnO_6(LNMO) double perovskite are studied using the Monte Carlo simulations.The magnetizations,specific heat values,and magnetic entropies are obtained for different exchange interactions and external magnetic fields.The adiabatic temperature is obtained.The transition temperature is deduced.The relative cooling power is established with a fixed value of exchange interaction.According to the master curve behaviors for the temperature dependence of △S_m~(max) predicted for different maximum fields,in this work it is confirmed that the paramagnetic-ferromagnetic phase transition observed for our sample is of a second order.The near room-temperature interaction and the superexchange interaction between Ni and Mn are shown to be due to the ferromagnetism of LNMO.     

Transition Temperature of Lattice Quantum Chromodynamics with Two Flavors with a Small Chemical Potential

We present the results for the transition temperature of quantum chromodynamics with two degenerate flavors （Nf=2） of Wilson quarks as a function of a small baryon chemical potential μB from Monte Carlo simulations at κ=0.175, κ is the hopping parameter. By using the imaginary chemical potential for which the fermion determinant is positive and the Ferrenberg-Swendsen reweighting method, we perform simulations on lattice 83×4 with 4 being the temporal extent. By analytic continuation of the data to the real chemical potential μ, we obtain the transition temperature for the small chemical potential, and compare our results with others.     

Mott transition in ruby lattice Hubbard model

Mott transition in a ruby lattice with fermions described by the Hubbard model including on-site repulsive interaction is investigated by combining the cellular dynamical mean-field theory and the continuous-time quantum Monte Carlo algorithm. The effect of temperature and on-site repulsive interaction on the metallic–insulating phase transition in ruby lattice with fermions is discussed based on the density of states and double occupancy. In addition, the magnetic property of each phase is discussed by defining certain magnetic order parameters. Our results show that the antiferromagnetic metal is found at the low temperature and weak interaction region and the antiferromagnetic insulating phase is found at the low temperature and strong interaction region. The paramagnetic metal appears in whole on-site repulsive interaction region when the temperature is higher than a certain value and the paramagnetic insulator appears at the middle scale of temperature and on-site repulsive interaction.     

Strong-Superstrong Transition in Glass Transition of Metallic Glass

Dynamic fragility of bulk metallic glass （BMG） of Zr64Cu16Ni10Al10 alloy is studied by three-point beam bending methods. The fragility parameter mfor Zr64Cu16Ni10Al10 BMG is calculated to be 24.5 at high temperature, which means that the liquid is a ＂strong＂ liquid, while to be 13.4 at low temperature which means that the liquid is a ＂super-strong＂ liquid. The dynamical behavior of Zr64Cu16Ni10Al10 BMG in the supercooled region undergoes a strong to super-strong transition. To our knowledge, it is the first time that a strong-to-superstrong transition is found in the metallic glass. Using small angle x-ray scattering experiments, we find that this transition is assumed to be related to a phase separation process in supercooled liquid.     

Molecular Dynamics Simulations of Liquid Phosphorus at High Temperature and Pressure

By performing ab initio molecular dynamics simulations, we have investigated the microstructure, dynamical and electronic properties of liquid phosphorus （P） under high temperature and pressure. In our simulations, the calculated coordination number （CN） changes discontinuously with density, and seems to increase rapidly after liquid P is compressed to 2.5 g/cm3. Under compression, liquid P shows the first-order liquid-liquid phase transition from the molecular liquid composed of the tetrahedral P4 molecules to complex polymeric form with three-dimensional network structure, accompanied by the nonmetal to metal transition of the electronic structure. The order parameters Q6 and Q4 are sensitive to the microstructural change of liquid P. By calculating diffusion coefficients, we show the dynamical anomaly of liquid P by compression. At lower temperatures, a maximum exists at the diffusion coefficients as a function of density; at higher temperatures, the anomalous behavior is weakened. The excess entropy shows the same phenomena as the diffusion coefficients. By analysis of the angle distribution functions and angular limited triplet correlation functions, we can clearly find that the Peierls distortion in polymeric form of liquid P is reduced by further compression.     

Physical properties of FePt nanocomposite doped with Ag atoms:First-principles study

L10FePt nanocomposite with high magnetocrystalline anisotropy energy has been extensively investigated in the fields of ultra-high density magnetic recording media. However, the order–disorder transition temperature of the nanocomposite is higher than 600℃, which is a disadvantage for the use of the material due to the sustained growth of FePt grain under the temperature. To address the problem, addition of Ag atoms has been proposed, but the magnetic properties of the doped system are still unclear so far. Here in this paper, we use first-principles method to study the lattice parameters,formation energy, electronic structure, atomic magnetic moment and order–disorder transition temperature of L10FePt with Ag atom doping. The results show that the formation energy of a Ag atom substituting for a Pt site is 1.309 eV, which is lower than that of substituting for an Fe site 1.346 eV. The formation energy of substituting for the two nearest Pt sites is2.560 eV lower than that of substituting for the further sites 2.621 eV, which indicates that Ag dopants tend to segregate L10FePt. The special quasirandom structures(SQSs) for the pure FePt and the FePt doped with two Ag atoms at the stable Pt sites show that the order–disorder transition temperatures are 1377℃ and 600℃, respectively, suggesting that the transition temperature can be reduced with Ag atom, and therefore the FePt grain growth is suppressed. The saturation magnetizations of the pure FePt and the two Ag atoms doped FePt are 1083 emu/cc and 1062 emu/cc, respectively,indicating that the magnetic property of the doped system is almost unchanged.     

Thin-Thick Film Transitions on a Planar Solid Surface： A Density Functional Study

A weighted density functional theory is proposed to predict the surface tension and thin-thick film transition of a Lennard-Jones fluid on a planar solid surface. The underlying density functional theory for the Lennard-Jones fluid at low temperature is based on a modified fundamental measure theory for the hard-core repulsion, a Taylor expansion around zero-bulk-density for attraction, and a correlation term evaluated by the weighted density approximation with a weight function of the Heaviside step function. The predicted surface tension and thin-thick film transition agree well with the results from the Monte Carlo simulations, better than those from alternative approaches. For the Ar/CO2 system, the prewetting line has been calculated. The predicted reduced surface critical temperature is about 0.97, and the calculated wetting temperature is below the triple-point temperature. This is in agreement with the experimental observation.     

Dynamics of a Rydberg Hydrogen Atom in a Generalized van der Waals Potential and a Magnetic Field

The classical dynamics of a Rydberg hydrogen atom in a generalized van der Waals potential plus a magnetic field is investigated by using the Poincaré surface of section and phase space trajectories method. The dynamical character of this system depends sensitively on the magnetic field strength. The numerical calculations show that for a certain van der Waals potential, its classical dynamics is regular without the external magnetic field. However, with the addition of the external magnetic field, the dynamical property of the Rydberg hydrogen atom begins to change. With the increase of the magnetic field strength, order-chaos-order-chaos types of transition regions are observed for the hydrogen atom. As the magnetic field strength is very large, nearly all the phase space trajectories are chaotic. Under this condition, only chaotic motion appears. This is caused by the diamagnetic Zeeman effect. Our study provides a different perspective on the dynamical behavior of the Rydberg atom in the van der Waals potential and magnetic field.     

Dynamical Model of QCD Vacuum and Color Thaw at Finite Temperatures

In terms of the Nambu Jona-Lasinio (NJL) mechanism, the dynamical symmetry breaking of a simple local gauge model is investigated. An important relation between the vacuum expectation value of gauge fields and scalar fields is derived by solving the Euler equation for the gauge fields. Based on this relation the SU(3) gauge potential is given which can be used to explain the asymptotic freedom and confinement of quarks in a hadron. The confinement behavior at finite temperatures is also investigated and it is shown that color confinement at zero temperature can be melted away under high temperatures.     

Critical Pressure of the Structure I Empty Gas Hydrate

A 368 water molecule structure I empty gas hydrate with possible minimum energy are calculated under high pressures by using TIP4P potential molecular dynamical simulations.Thermodynamical properties are analysed.Radial Distribution function and phonon density of states shows that there is a phase transition to high-density ice at low temperature.     

Giant transmission Goos–Hnchen shift in surface plasmon polaritons excitation and its physical origin

Excitation of surface plasmon polaritons(SPPs) propagating at the interface between a dielectric medium and a silver thin film by a focused Gaussian beam in a classical Kretschmann prism setup is studied theoretically. We find that the center of the transmitted Gaussian evanescent wave has a giant lateral shift relative to the incident Gaussian beam center for a wide range of incident angle and Gaussian beam wavelength to excite SPPs, which can be more than two orders of magnitude larger than the silver film thickness. The phenomenon is closely related with the conventional Goos–Hnchen effect for total internal reflection of light beam, and it is called the transmission Goos–Hnchen shift. We find that this lateral shift depends heavily on the excitation wavelength, incident angle, and the silver layer thickness. Finite-difference time-domain simulations show that this transmission Goos–Hnchen shift is induced by a unique dynamical process of excitation, transport, and leakage of SPPs.     

A data analysis method for isochronous mass spectrometry using two time-of-flight detectors at CSRe

The concept of isochronous mass spectrometry(IMS) applying two time-of-flight(TOF) detectors originated many years ago at GSI. However, the corresponding method for data analysis has never been discussed in detail. Recently, two TOF detectors have been installed at CSRe and the new working mode of the ring is under test. In this paper, a data analysis method for this mode is introduced and tested with a series of simulations. The results show that the new IMS method can significantly improve mass resolving power via the additional velocity information of stored ions. This improvement is especially important for nuclides with Lorentz factor γ-value far away from the transition point γt of the storage ring CSRe.     

Properties of Soliton-Transported Bio-energy in α-Helix Protein Molecules with Three Channels

We study numerically the propagating properties of soliton-transported bio-energy excited in the α-helix protein molecules with three channels in the cases of the short-time and long-time motions and its features of collision at temperature T = 0 and biological temperature T = 300 K by the dynamic equations in the improved Davydov theory and fourth-order Runge-Kutta method, respectively. From these simulation experiments we see that the new solitons in the improved model can move without dispersion at a constant speed retaining its shape and energy in the cases of motion of both short-time or T = 0 and long time or T = 300 K and can go through each other without scattering in their collisions. In these cases its lifetime is, at least, 120 ps at 300 K, in which the soliton can travel over about 700 amino acid residues. This result is consistent with analytic result obtained by quantum perturbed theory in this model. In the meanwhile, the influences of structure disorder of α-helix protein molecules, including the inhomogeneous distribution of amino acids with different masses and fluctuations of spring constant, dipole-dipole interaction, exciton-phonon coupling constant and diagonal disorder, on the solitons are also studied by the fourth-order Runge-Kutta method. The results show that the soliton still is very robust against the structure disorders and thermal perturbation of proteins at biological temperature 300 K. Therefore we can conclude that the new soliton in the α-helix protein molecules with three channels is a possible carrier of bio-energy transport and the improved model is possibly a candidate for the mechanism of this transport.     

Curvature of Pseudocritical Transition Line for Two-Flavor QCD with Improved Kogut-Susskind Quarks

The results on the curvature of a pseudocritical transition line for two-flavor QCD through lattice simulations are presented. The simulations are carried out with Symanzik-improved gauge action and Asqtad fermion action on a lattice 12~3×4 at quark mass am = 0.010. At the imaginary chemical potentials aμ_I = 0.050, 0.150, 0.200,0.225 and 0.250, we investigate the chiral condensate φφ, plaquette variable P and imaginary part of Polyakov loop Im(L) and their susceptibilities. Analytic continuation from an imaginary chemical potential to a real one is used to obtain the expression for transition temperature as a function of the chemical potential. The eurvature is 0.0326(46).     

Chaos in a gravitational field with dipoles

In this paper we investigate the dynamics of a test particle in the gravitational field with dipoles. At first we study the gravitational potential by numerical simulations, we find that, for appropriate parameters, there are two different cases in the potential curve: one is the one-well case with a stable critical point, and the other is the three-well case with three stable critical points and two unstable critical points. By performing Poincare sections for different values of the parameters and initial conditions, we find a regular motion and a chaotic motion. From these Poincar6 sections,we further confirm that the chaotic motion of the test particle originates mainly from the dipoles.     

Effects of in-plane stiffness and charge transfer on thermal expansion of monolayer transition metal dichalcogenide

The temperature dependence of lattice constants is studied by using first-principles calculations to determine the effects of in-plane stiffness and charge transfer on the thermal expansions of monolayer semiconducting transition metal dichalcogenides.Unlike the corresponding bulk material,our simulations show that monolayer MX₂（M = Mo and W;X = S,Se,and Te） exhibits a negative thermal expansion at low temperatures,induced by the bending modes.The transition from contraction to expansion at higher temperatures is observed.Interestingly,the thermal expansion can be tailored regularly by alteration of the M or X atom.Detailed analysis shows that the positive thermal expansion coefficient is determined mainly by the in-plane stiffness,which can be expressed by a simple relationship.Essentially the regularity of this change can be attributed to the difference in charge transfer between the different elements.These findings should be applicable to other two-dimensional systems.