Predicting crystal structures: the Parrinello-Rahman method revisited

By suitably adapting a recent approach [A. Laio and M. Parrinello, PNAS, 99, 12562 (2002)] we develop a powerful molecular dynamics method for the study of pressure-induced structural transformations. We use the edges of the simulation cell as collective variables. In the space of these variables we define a metadynamics that drives the system away from the local minimum towards a new crystal structure. In contrast to the Parrinello-Rahman method our approach shows no hysteresis and crystal structure transformations can occur at the equilibrium pressure. We illustrate the power of the method by studying the pressure-induced diamond to simple hexagonal phase transition in a model of silicon.Comment: 5 pages, 2 Postscript figures, submitte

Nonequilibrium Microscopic Distribution of Thermal Current in Particle Systems

A nonequilibrium distribution function of microscopic thermal current is studied by a direct numerical simulation in a thermal conducting steady state of particle systems. Two characteristic temperatures of the thermal current are investigated on the basis of the distribution. It is confirmed that the temperature depends on the current direction; Parallel temperature to the heat-flux is higher than antiparallel one. The difference between the parallel temperature and the antiparallel one is proportional to a macroscopic temperature gradient.Comment: 4 page

An extended-phase-space dynamics for the generalized nonextensive thermostatistics

We apply a variant of the Nose-Hoover thermostat to derive the Hamiltonian of a nonextensive system that is compatible with the canonical ensemble of the generalized thermostatistics of Tsallis. This microdynamical approach provides a deterministic connection between the generalized nonextensive entropy and power law behavior. For the case of a simple one-dimensional harmonic oscillator, we confirm by numerical simulation of the dynamics that the distribution of energy H follows precisely the canonical q-statistics for different values of the parameter q. The approach is further tested for classical many-particle systems by means of molecular dynamics simulations. The results indicate that the intrinsic nonlinear features of the nonextensive formalism are capable to generate energy fluctuations that obey anomalous probability laws. For q<1 a broad distribution of energy is observed, while for q>1 the resulting distribution is confined to a compact support.Comment: 4 pages, 5 figure

Revisiting the role of magnetic field fluctuations in nonadiabatic acceleration of ions during dipolarization

Using energetic (9–212 keV/e) ion flux data obtained by the Geotail spacecraft, Ono et al. (2009) statistically examined changes in the energy density of H+ and O+ ions in the near-Earth plasma sheet during substorm-associated dipolarization. They found that ions are nonadiabatically accelerated by the electric field induced by the magnetic field fluctuations whose frequencies are close to their gyrofrequencies. The present paper revisits this result and finds it still holds

Molecular Dynamics Simulation of Heat-Conducting Near-Critical Fluids

Using molecular dynamics simulations, we study supercritical fluids near the gas-liquid critical point under heat flow in two dimensions. We calculate the steady-state temperature and density profiles. The resultant thermal conductivity exhibits critical singularity in agreement with the mode-coupling theory in two dimensions. We also calculate distributions of the momentum and heat fluxes at fixed density. They indicate that liquid-like (entropy-poor) clusters move toward the warmer boundary and gas-like (entropy-rich) regions move toward the cooler boundary in a temperature gradient. This counterflow results in critical enhancement of the thermal conductivity

Crystallization of a classical two-dimensional electron system: Positional and orientational orders

Crystallization of a classical two-dimensional one-component plasma (electrons interacting with the Coulomb repulsion in a uniform neutralizing positive background) is investigated with a molecular dynamics simulation. The positional and the orientational correlation functions are calculated for the first time. We have found an indication that the solid phase has a quasi-long-range (power-law) positional order along with a long-range orientational order. This indicates that, although the long-range Coulomb interaction is outside the scope of Mermin's theorem, the absence of ordinary crystalline order at finite temperatures applies to the electron system as well. The `hexatic' phase, which is predicted between the liquid and the solid phases by the Kosterlitz-Thouless-Halperin-Nelson-Young theory, is also discussed.Comment: 3 pages, 4 figures; Corrected typos; Double columne

Divergent Thermal Conductivity in Three-dimensional Nonlinear lattices

Heat conduction in three-dimensional nonlinear lattices is investigated using a particle dynamics simulation. The system is a simple three-dimensional extension of the Fermi-Pasta-Ulam $\beta$ (FPU-$\beta$) nonlinear lattices, in which the interparticle potential has a biquadratic term together with a harmonic term. The system size is $L\times L\times 2L$, and the heat is made to flow in the $2L$ direction the Nose-Hoover method. Although a linear temperature profile is realized, the ratio of enerfy flux to temperature gradient shows logarithmic divergence with $L$. The autocorrelation function of energy flux $C(t)$ is observed to show power-law decay as $t^{-0.98\pm 0,25}$, which is slower than the decay in conventional momentum-cnserving three-dimensional systems ($t^{-3/2}$). Similar behavior is also observed in the four dimensional system.Comment: 4 pages, 5 figures. Accepted for publication in J. Phys. Soc. Japan Letter

Using Multiple Signatures to Improve Accuracy of Substorm Identification

We have developed a new procedure for combining lists of substorm onset times from multiple sources. We apply this procedure to observational data and to magnetohydrodynamic (MHD) model output from 1–31 January 2005. We show that this procedure is capable of rejecting false positive identifications and filling data gaps that appear in individual lists. The resulting combined onset lists produce a waiting time distribution that is comparable to previously published results, and superposed epoch analyses of the solar wind driving conditions and magnetospheric response during the resulting onset times are also comparable to previous results. Comparison of the substorm onset list from the MHD model to that obtained from observational data reveals that the MHD model reproduces many of the characteristic features of the observed substorms, in terms of solar wind driving, magnetospheric response, and waiting time distribution. Heidke skill scores show that the MHD model has statistically significant skill in predicting substorm onset times.Plain Language SummaryMagnetospheric substorms are a process of explosive energy release from the plasma environment on the nightside of the Earth. We have developed a procedure to identify substorms that uses multiple forms of observational data in combination. Our procedure produces a list of onset times for substorms, where each onset time has been independently confirmed by two or more observational data sets. We also apply our procedure to output from a physical model of the plasma environment surrounding the Earth and show that this model can predict a significant fraction of the substorm onset times.Key PointsCombining substorm onsets from multiple types of observations can produce a more accurate list of onset times than any single listThe resulting onset list exhibits expected behavior for substorms in terms of magnetospheric driving and responseSWMF has a weak but consistent and statistically significant skill in predicting substormsPeer Reviewedhttps://deepblue.lib.umich.edu/bitstream/2027.42/154913/1/jgra55605_am.pdfhttps://deepblue.lib.umich.edu/bitstream/2027.42/154913/2/jgra55605-sup-0002-2019JA027559-Text_SI-S01.pdfhttps://deepblue.lib.umich.edu/bitstream/2027.42/154913/3/jgra55605.pd

Heat conduction in 1D lattices with on-site potential

The process of heat conduction in one-dimensional lattice with on-site potential is studied by means of numerical simulation. Using discrete Frenkel-Kontorova, $\phi$--4 and sinh-Gordon we demonstrate that contrary to previously expressed opinions the sole anharmonicity of the on-site potential is insufficient to ensure the normal heat conductivity in these systems. The character of the heat conduction is determined by the spectrum of nonlinear excitations peculiar for every given model and therefore depends on the concrete potential shape and temperature of the lattice. The reason is that the peculiarities of the nonlinear excitations and their interactions prescribe the energy scattering mechanism in each model. For models sin-Gordon and $\phi$--4 phonons are scattered at thermalized lattice of topological solitons; for sinh-Gordon and $\phi$--4 - models the phonons are scattered at localized high-frequency breathers (in the case of $\phi$--4 the scattering mechanism switches with the growth of the temperature).Comment: 26 pages, 18 figure