High-pressure phonon dispersion of copper by using the modified analytic embedded atom method

By using the Born-von Kfirmfin theory of lattice dynamics and the modified analytic embedded atom method, we reproduce the experimental results of the phonon dispersion in fcc metal Cu at zero pressure along three high symmetry directions and four oft-symmetry directions, and then simulate the phonon dispersion curves of Cu at high pressures of 50, 100, and 150 GPa. The results show that the shapes of dispersion curves at high pressures are very similar to that at zero pressure. All the vibration frequencies of Cu in all vibration branches at high pressures are larger than the results at zero pressure, and increase correspondingly as pressure reaches 50, 100, and 150 GPa sequentially. Moreover, on the basis of phonon dispersion, we calculate the values of specific heat of Cu at different pressures. The prediction of thermodynamic quantities lays a significant foundation for guiding and judging experiments of thermodynamic properties of solids under high pressures.

Self-consistent field method and non-self-consistent field method for calculating the positron lifetime

Many methods are used to calculate the positron lifetime, these methods could be divided into two main types. The first method is atomic superposition approximation method and the second one is the so called energy band calculation method. They are also known as the non-self-consistent field method and self-consistent field method respectively. In this paper, we first introduce the two basic methods and then, we take Si as an example and give our calculation results, these results coincide with our latest experimental results, finally, we discuss the advantages and disadvantages of the two methods.

Chemical Analysis of Magnesia and Magnesia-Alumina Refractory Materials——Flame atomic absorption spectrometric method for determination of calcium oxide content

1 Scope This standard specifics the determination of calcium oxide coutent by flame atomic absorption spectrometric method.

High efficient Raman sideband cooling and strong three-body recombination of atoms

We report a highly efficient three-dimensional degenerated Raman sideband cooling(3D dRSC)that enhances the loading of a magnetically levitated optical dipole trap,and observe the strong atom loss due to the three-body recombination.The 3D dRSC is implemented to obtain 5×10^(7)Cs atoms with the temperature of~480 nK.The cold temperature enables 1.8×10^(7)atoms loaded into a crossed dipole trap with an optimized excessive levitation magnetic gradient.Compared to the loading of atoms from a bare magneto-optical trap or the gray-molasses cooling,there is a significant increase in the number of atoms loaded into the optical dipole trap.We derive for the three-body recombination coefficient of L_(3)=7.73×10^(-25)cm^(6)/s by analyzing the strong atom loss at a large scattering length of 1418 Bohr radius,and discover the transition from the strong three-body loss to the dominant one-body loss.Our result indicates that the lifetime of atoms in the optical dipole trap is finally decided by the one-body loss after the initial strong three-body loss.

MEAM Potential with Angular Dependence for TiAl

The modified embedded atom method (MEAM) is an empirical extension of the embedded atom method (EAM) that includes angular forces. By fitted to the lattice constants, the cohesive energy, the APE (anti-phase boundary) energy, and the vacancy formation energy of TiAl, an accurate MEAM potential is obtained for the TiAl system with L10 structure. The calculation results of the properties of TiAl are in good agreement with experiments and the results of first principle (F.P.) calculations.

Molecular dynamics simulation on thermodynamic properties of Pb-Ag alloys

Molecular dynamics simulation was used to simulate the thermodynamic properties of three binary alloys,Pb-Ag （1：1）,Pb-Ag （4：1）,and Pb-Ag （9：1）.The energy functions,such as excess free energy,cohesive energy,and formation energy,were calculated.The calculated values agree well with the experimental ones.The atomic interactions were analyzed in macroscopic and microcosmic views and both are consistent well.

MD simulation of a copper rod under thermal shock

In this paper, thermoelastic problem of onedimensional copper rod under thermal shock is simulated using molecular dynamics method by adopting embedded atom method potential. The rod is on axis x, the left outermost surface of which is traction free and the right outermost surface is fixed. Free boundary condition is imposed on the outermost surfaces in direction y and z. The left and right ends of the rod are subjected to hot and cold baths, respectively. Temperature, displacement and stress distributions are obtained along the rod at different moments, which are shown to be limited in the mobile region, indicating that the heat propagation speed is limited rather than infinite. This is consistent with the prediction given by generalized thermoelastic theory. From simulation results we find that the speed of heat conduction is the same as the speed of thermal stress wave. In the present paper, the simulations are conducted using the large-scale atomic/molecular massively parallel simulator and completed visualization software.

Production of dual species Bose–Einstein condensates of ^(39)K and ^(87)Rb

We report the production of^(39) K and^(87) Rb Bose–Einstein condensates(BECs) in the lowest hyperfine states |F =1, m_(F) = 1 simultaneously. We collect atoms in bright/dark magneto-optical traps(MOTs) of^(39) K/^(87) Rb to overcome the light-assisted losses of^(39) K atoms. Gray molasses cooling on the D1 line of the^(39) K is used to effectively increase the phase density, which improves the loading efficiency of^(39) K into the quadrupole magnetic trap. Simultaneously, the normal molasses is employed for^(87) Rb. After the microwave evaporation cooling on^(87) Rb in the optically plugged magnetic trap,the atoms mixture is transferred to a crossed optical dipole trap, where the collisional properties of the two species in different combinations of the hyperfine states are studied. The dual species BECs of^(39) K and^(87) Rb are obtained by further evaporative cooling in an optical dipole trap at a magnetic field of 372.6 G with the background repulsive interspecies scattering length a_(KRb)= 34 a_(0)(a_(0) is the Bohr radius) and the intraspecies scattering length a_K= 20.05 a_(0).

Molecular dynamics simulation on generalized stacking fault energies of FCC metals under preloading stress

Molecular dynamics(MD) simulations are performed to investigate the effects of stress on generalized stacking fault(GSF) energy of three fcc metals(Cu, Al, and Ni). The simulation model is deformed by uniaxial tension or compression in each of [111], [11-2], and [1-10] directions, respectively, before shifting the lattice to calculate the GSF curve. Simulation results show that the values of unstable stacking fault energy(γusf), stable stacking fault energy(γsf), and unstable twin fault energy(γutf) of the three elements can change with the preloaded tensile or compressive stress in different directions.The ratio of γsf/γusf, which is related to the energy barrier for full dislocation nucleation, and the ratio of γutf/γusf, which is related to the energy barrier for twinning formation are plotted each as a function of the preloading stress. The results of this study reveal that the stress state can change the energy barrier of defect nucleation in the crystal lattice, and thereby can play an important role in the deformation mechanism of nanocrystalline material.

Numerical simulation of flow in Hartmann resonance tube and flow in ultrasonic gas atomizer

The gas flow in the Hartmann resonance tube is numerically investigated by the finite volume method based on the Roe solver. The oscillation of the flow is studied with the presence of a needle actuator set along the nozzle axis. Numerical results agree well with the theoretical and experimental results available. Numerical results indicate that the resonance mode of the resonance tube will switch by means of removing or adding the actuator. The gas flow in the ultrasonic gas atomization （USGA） nozzle is also studied by the same numerical methods. Oscillation caused by the Hartmann resonance tube structure, coupled with a secondary resonator, in the USGA nozzle is investigated. Effects of the variation of parameters on the oscillation are studied. The mechanism of the transition of subsonic flow to supersonic flow in the USGA nozzle is also discussed based on numerical results.

Coalescence of heteroclusters Au_(767) and Ag_(767):a molecular-dynamics study

This paper studies the coalescence of heteroclusters Au767 and Ag767 by using molecular dynamics with the embedded atom method, where layer atomic energy is employed to describe the potential energy variation of per atom in different layers along radial direction. The results show that the coalescence is driven by releasing the atomic energy of the coalesced zone. The deformation, which is induced by substitutional and vacancy diffusion during the coalescence, makes the coalesced cluster disorder. If the summation of the thermal energy and the released atomic energy is large enough to keep the disorder state, the clusters form a metastable liquid droplet; otherwise, the clusters coalesce into a solid cluster when the coalesced cluster reaches the equilibrium state, and the coalesced cluster experiences liquid to solid ordering changes during the coalescence of a solid Au767 with a liquid Ag767 and a liquid Au767 with a liquid Ag767. The centre of figure of the cluster system is shifted during the coalescence process, and higher coalescence temperature causes larger shift degree.

Dynamics of solitons in Bose-Einstein condensate with time-dependent atomic scattering length

The evolution of solitons in Bose-Einstein condensates （BECs） with time-dependent atomic scattering length in an expulsive parabolic potential is studied. Based on the extended hyperbolic function method, we successfully obtain the bright and dark soliton solutions. In addition, some new soliton solutions in this model are found. The results in this paper include some in the literature （Phys. Rev. Lett. 94（2005）050402 and Chin. Phys. Lett. 22（2005） 1855）.

A NEW N-BODY POTENTIAL AND ITS APPLICATION

Based on the embedded atom method (EAM) proposed by Daw and Baskes and Johnson's model, this paper constructs a new N-body potential for bcc crystal Mo. The procedure of constructing the new N-body potential can be applied to other metals. The dislocation emission from a crack tip has been simulated successfully using molecular dynamics method, the result is in good agreement with the elastic solution.

Formation Enthalpies of Ce-Th-Yb Calculated with EAM

The parameters of embedded atom method for elements Ce, Th and Yb were determined by fitting the lattice constants, the cohesive energy, the monovacancy formation energy and the bulk modulus of elements. The alloy potential was taken as the form of Johnson′s. The formation enthalpies of Th-Ce, Th-Yb and Ce-Yb binary alloys systems and Ce-Th-Yb ternary alloy were calculated with the present embedded atom potentials. The calculations for binary alloys are in good agreement with the results calculated with Miedema′s theory. As for the ternary alloy, the calculated formation enthalpies are in good agreement with those extrapolated from the formation enthalpies of constitutive binary alloys by Toop′s model.

Enthalpies of Formation of Noble Metal Binary Alloys Bearing Rh or Ir

The modified embedded atom method proposed by authors has been applied to calculating the enthalpies of formation of random alloys and the ordered intermetallic compounds for noble metal binary systems bearing Rh or Ir. The present results are in good agreement with those of Miedema theory, available experiments and the first-principles quantum mechanics calculations. The present results indicate that Cu-Rh, Cu-lr, Ag-Rh, Ag-lr, Au-Rh, Au-lr, Pd-Rh and Pd-lr systems are repulsive, however, IMi-Rh, Ni-lr, Pt-lr, Pt-Rh and Rh-lr systems form solid solutions and Ni-Rh, Ni-lr and Pt-Rh show ordering tendency.

EAM Analysis of the Lattice Parameter Effect in Order-Disorder Transformation

The embedded atom method (EAM) was used to theoretically analyze the effect of the lattice parameter variation on the order-disorder transformation in binary alloys. Based on EAM, it is found that only one kind of order-disorder transition (second-order transition) exists for AB alloy. Three groups of order-disorder transformation can be observed for the A(3)B or AB(3) compounds. For group I, the order-disorder is a completely first-order transition. For group II, the order-disorder transformation is a classical first-order transition. For group III, the order-disorder transformation is found to be a second-order transition. The lattice parameter variations have a significant effect on E-2 coefficient, which is related to the ordering energy. These results are in good agreement with experiments.

Extraction-Atomic-Absorption Determination of Gallium (III) with 2-hydroxy-5-T-butylphenol-4’-methoxy-azobenzene

The complexation of gallium with 2-hydroxy-5-T-butylphenol-4’-methoxy-azobenzene (HR) has been studied by atomic absorption and spectrophotometric methods. The optimal conditions for the formation and extraction of the complex were found. The maximum light absorption of the complex in n-butanol is in the range of 450 - 470 nm. The molar absorption coefficient is (3.3 - 4.2)⋅104. The stability constant of the gallium coordination compound in n-butanol is βl = 4.2⋅1010. The developed technique allows to determine the gallium content within n × 10−1 - n × 10−4%. The selective and sensitive technique for the extraction-atomic absorption determination of gallium in soils has been developed.

Curcumin Extract as a Green Inhibitor of Leaching from Aluminum Cookware at Quasi-Cooking Conditions

Curcumin aqueous extract is used successfully as a green corrosion inhibitor at quasi-cooking conditions (90℃) to inhibit leaching from Aluminum cook wares in solutions containing vegetables or meat. Aluminum cook wares were bought from the market from four countries and cut to make the Aluminum samples. Six types of vegetables and three kinds of meat were chosen. Each type of vegetable and meat was used to prepare 30% w/v aqueous solutions. Three methods were used in the present study: Gravimetric method, Atomic Absorption and FTIR. Gravimetric method was applied to determine the leaching rate and the corrosion inhibition efficiency with/without NaCl. The effect of Curcumin concentration, Tab water, immersion time, alloying elements was investigated. There was a good consistency between Gravimetric and Atomic Absorption methods. The adsorption of Curcumin on the aluminum surface was in accordance with Langmuir isotherm. The values of the adsorption constant (Kads) and the free energy of adsorption (Gadso) were calculated and discussed. FTIR spectrum indicated that Curcumin coordinated with Al3+ resulting in the formation of Al3+-Curcumin complex on the metal surface. Using a small amount of Curcumin decreased leaching from Aluminum cook wares into food by 60% - 80% depending about the type of food.

A small electron beam ion trap/source facility for electron/neutral-ion collisional spectroscopy in astrophysical plasmas

Spectra are fundamental observation data used for astronomical research,but understanding them strongly depends on theoretical models with many fundamental parameters from theoretical calculations.Different models give different insights for understanding a specific object.Hence,laboratory benchmarks for these theoretical models become necessary.An electron beam ion trap is an ideal facility for spectroscopic benchmarks due to its similar conditions of electron density and temperature compared to astrophysical plasmas in stellar coronae,supernova remnants and so on.In this paper,we will describe the performance of a small electron beam ion trap/source facility installed at National Astronomical Observatories,Chinese Academy of Sciences.We present some preliminary experimental results on X-ray emission,ion production,the ionization process of trapped ions as well as the effects of charge exchange on the ionization.

Vibrational Spectroscopic Study of (E)-3-(4-fluorophenyl)-N-[4-(phenylamino) quinazoline-7-yl] Acrylamide

Geometry optimization and subsequent harmonic vibration calculations of prior synthesized （E）-3-（4-fluorophenyl）-N-[4-（phenyl-amino） quinazoline-7-yl] acrylamide were carried out by DFT/B3LYP method with both 6-31G and 6-311G basis sets.The Infrared （IR） spectrum of the title compound was recorded in the field of 400-4000 cm 1 and then assigned.The correlation analyses between the scaled theoretical vibration frequencies and the experimental ones indicate that there exist good linearity relationships since the correlation coefficients R 2 are larger than 0.999.The intramolecular interactions existed in the title molecule were confirmed by the Atoms in molecules （AIM） method,and their influences on the absorption frequency were also investigated.