Effects of Cutoff Functions of Tersoff Potentials on Molecular Dynamics Simulations of Thermal Transport

Past molecular dynamics studies of thermal transport have predominantly used Stillinger-Weber potentials. As materials continuously shrink, their properties increasingly depend on defect and surface effects. Unfortunately, Stillinger-Weber potentials are best used for diamond-cubic-like bulk crystals. They cannot represent the energies of many metastable phases, nor can they accurately predict the energetics of defective and surface regions. To study nanostructured materials, where these regions can dominate thermal transport, the accuracy of Tersoff potentials in representing these structures is more desirable. Based upon an analysis of thermal transport in a GaN system, we demonstrate that the cutoff function of the existing Tersoff potentials may lead to problems in determining the thermal conductivity. To remedy this issue, improved cutoff schemes are proposed and evaluated

Effects of nano-void density, size, and spatial population on thermal conductivity: a case study of GaN crystal

The thermal conductivity of a crystal is sensitive to the presence of surfaces and nanoscale defects. While this opens tremendous opportunities to tailor thermal conductivity, a true "phonon engineering" of nanocrystals for a specific electronic or thermoelectric application can only be achieved when the dependence of thermal conductivity on the defect density, size, and spatial population is understood and quantified. Unfortunately, experimental studies of effects of nanoscale defects are quite challenging. While molecular dynamics simulations are effective in calculating thermal conductivity, the defect density range that can be explored with feasible computing resources is unrealistically high. As a result, previous work has not generated a fully detailed understanding of the dependence of thermal conductivity on nanoscale defects. Using GaN as an example, we have combined physically-motivated analytical model and highly-converged large scale molecular dynamics simulations to study effects of defects on thermal conductivity. An analytical expression for thermal conductivity as a function of void density, size, and population has been derived and corroborated with the model, simulations, and experiments

Comparison of the frying performance of refined, bleached and deodorized palm olein and coconut oil

The frying performance of refined, bleached and deodorized palm olein (RBDPO) and refined, bleached and deodorized coconut oil (RBDCO) was compared in this study. The oils were studied during intermittent frying of potato chips at 180C for 5 h/day for 5 consecutive days. The indices used for assessment of frying performance of the oils were fatty acid composition (FAC), peroxide value (PV), anisidine value (AnV), % free fatty acid (FFA), iodine value (IV), % polar component, polymer content, color, viscosity, smoke point and foaming tendency. The results showed that RBDPO was superior to RBDCO in frying performance in terms of % FFA, iodine value, foaming tendency and smoke point. However, RBDCO performed better than RBDPO with respect to % polar component, polymer content, resistance to oxidation, color and viscosity. Flavor evaluation showed that potato chips fried in RBDPO were preferred by the panelists

A Multi-Phase Transport Model for Relativistic Heavy Ion Collisions

We describe in detail how the different components of a multi-phase transport (AMPT) model, that uses the Heavy Ion Jet Interaction Generator (HIJING) for generating the initial conditions, Zhang's Parton Cascade (ZPC) for modeling partonic scatterings, the Lund string fragmentation model or a quark coalescence model for hadronization, and A Relativistic Transport (ART) model for treating hadronic scatterings, are improved and combined to give a coherent description of the dynamics of relativistic heavy ion collisions. We also explain the way parameters in the model are determined, and discuss the sensitivity of predicted results to physical input in the model. Comparisons of these results to experimental data, mainly from heavy ion collisions at the Relativistic Heavy Ion Collider (RHIC), are then made in order to extract information on the properties of the hot dense matter formed in these collisions.Comment: 33 pages, 38 figures, revtex. Added 9 figures, version published in Phys. Rev. C. The full source code of the AMPT model in the Fortran 77 language and instructions for users are available from the EPAPS ftp site (ftp://ftp.aip.org/epaps/phys_rev_c/E-PRVCAN-72-781512/) and the OSCAR website (http://www-cunuke.phys.columbia.edu/OSCAR/

Interaction of Individual Skyrmions in Nanostructured Cubic Chiral Magnet

We report the direct evidence of field-dependent character of the interaction between individual magnetic skyrmions as well as between skyrmions and edges in B20-type FeGe nanostripes observed by means of high resolution Lorentz transmission electron microscopy. It is shown that above certain critical values of external magnetic field the character of such long-range skyrmion interactions change from attraction to repulsion. Experimentally measured equilibrium inter-skyrmion and skrymion-edge distances as function of applied magnetic field shows quantitative agreement with the results of micromagnetic simulations. Important role of demagnetizing fields and internal symmetry of three-dimensional magnetic skyrmions are discussed in details.Comment: accepted in PR