Test of the universal scaling law for the diffusion coefficient in liquid metals

The recently proposed scaling law relating the diffusion coefficient and the excess entropy of a liquid [M. Dzugutov, Nature (London) 381, 137 (1996)] is tested for several metals using molecular dynamics simulations. Interatomic potentials derived from the embedded atom method are used to study Ag, Au, Cu, Ni, Pd, Pt, Ni(3)Al, and AuPt and the angular dependent Stillinger-Weber form is used to investigate Si.     

Atomistic simulations of nonequilibrium crystal-growth kinetics from alloy melts

Nonequilibrium kinetic properties of alloy crystal-melt interfaces are calculated by molecular-dynamics simulations. The relationships between the interface velocity, thermodynamic driving force, and solute partition coefficient are computed and analyzed within the framework of kinetic theories accounting for solute trapping and solute drag. The results show a transition to complete solute trapping at high growth velocities, establish appreciable solute drag at low growth velocities, and provide insights into the nature of crystalline anisotropies and solute effects on interface mobilities.     

Molecular dynamics simulations of the crystal–melt interface mobility in HCP Mg and BCC Fe

The temperature profile around the moving solid–liquid interface during non-equilibrium molecular dynamics (MD) simulations of crystallization and melting is examined for HCP Mg and BCC Fe. An evident spike (valley) is found around the solid–liquid interface during solidification (melting). Considering the effect of a non-uniform temperature distribution, it is found that, if the actual interface temperature is adopted to compute the interface mobility, rather than the thermostat temperature (or the mean temperature of the whole system), the kinetic coefficient is approximately a factor of two larger than previous estimates. Although the magnitude of the kinetic coefficient is larger than the previous estimates, the crystalline anisotropies derived in the current work are consistent with earlier calculations.     

“Negative roughness” and polymer drag reduction

Based on an analogy to the Colebrook-White equation, a technique has been developed to allow polymer-solution extrapolation or “scaling” from one pipe size to another at constant values of ΔB. Each experimental data point can be transferred to a new pipe size by a simple, pocket-calculator method which preserves the experimental value of ΔB exactly. Thus scaling can be easily accomplished, without resorting to iteration or graphical techniques. The “negative-roughness” idea can also explain the loss of ΔB or drag reduction with increasing flow velocity.     

Atomistic underpinnings for orientation selection in alloy dendritic growth

In dendritic solidification, growth morphologies often display a pronounced sensitivity to small changes in composition. To gain insight into the origins of this phenomenon, we undertake an atomistic calculation of the magnitude and anisotropy of the crystal-melt interfacial free energy in a model alloy system featuring no atomic size mismatch and relatively ideal solution thermodynamics. By comparing the results of these calculations with predictions from recent phase-field calculations, we demonstrate that alloying gives rise to changes in free-energy anisotropies that are substantial on the scale required to induce changes in growth orientations.     

Nuclear quantum effects in calculated NMR shieldings of benzene; a Feynman path integral study

The Feynman path integral Monte Carlo approach has been coupled to the gauge including atomic orbital formalism in order to analyse the absolute magnetic shieldings of the benzene nuclei under the conditions of thermal equilibrium. The Hamiltonian employed in the derivation of ensemble averaged NMR quantities is of the Hartree-Fock type. The basis set used is of 6–31G quality. The spatial delocalization of the atoms leads to a deshielding of both types of benzene nuclei relative to the shieldings experienced at the minimum of the potential energy surface. This deshielding has to be traced back to bond length elongations in thermal equilibrium. The influence of the nuclear fluctuations on the NMR parameters of benzene is quantum driven up to temperatures of 400 K; classical fluctuations are of minor importance in this low-temperature window.     

Electron-phonon interaction and coulomb pseudopotential in AuGa alloys from resistivity and superconductivity measurements

Measurements of the electrical resistivity as a function of temperature from 250 to 270 K for Au and f.c.c. phase AuGa alloys are presented. The linear dependence of the resistivity with temperature and previous results of the superconducting transition temperature of the alloys are used to obtain a value for T_c of pure Au. From these results a new method is introduced to estimate the Coulomb pseudopotential μ¹ for gold.