Towards More Accurate Molecular Dynamics Calculation of Thermal Conductivity. Case Study: GaN Bulk Crystals

Significant differences exist among literature for thermal conductivity of various systems computed using molecular dynamics simulation. In some cases, unphysical results, for example, negative thermal conductivity, have been found. Using GaN as an example case and the direct non-equilibrium method, extensive molecular dynamics simulations and Monte Carlo analysis of the results have been carried out to quantify the uncertainty level of the molecular dynamics methods and to identify the conditions that can yield sufficiently accurate calculations of thermal conductivity. We found that the errors of the calculations are mainly due to the statistical thermal fluctuations. Extrapolating results to the limit of an infinite-size system tend to magnify the errors and occasionally lead to unphysical results. The error in bulk estimates can be reduced by performing longer time averages using properly selected systems over a range of sample lengths. If the errors in the conductivity estimates associated with each of the sample lengths are kept below a certain threshold, the likelihood of obtaining unphysical bulk values becomes insignificant. Using a Monte-Carlo approach developed here, we have determined the probability distributions for the bulk thermal conductivities obtained using the direct method. We also have observed a nonlinear effect that can become a source of significant errors. For the extremely accurate results presented here, we predict a [0001] GaN thermal conductivity of 185 $\rm{W/K \cdot m}$ at 300 K, 102 $\rm{W/K \cdot m}$ at 500 K, and 74 $\rm{W/K \cdot m}$ at 800 K. Using the insights obtained in the work, we have achieved a corresponding error level (standard deviation) for the bulk (infinite sample length) GaN thermal conductivity of less than 10 $\rm{W/K \cdot m}$, 5 $\rm{W/K \cdot m}$, and 15 $\rm{W/K \cdot m}$ at 300 K, 500 K, and 800 K respectively

Rendezvous of Heterogeneous Mobile Agents in Edge-weighted Networks

We introduce a variant of the deterministic rendezvous problem for a pair of heterogeneous agents operating in an undirected graph, which differ in the time they require to traverse particular edges of the graph. Each agent knows the complete topology of the graph and the initial positions of both agents. The agent also knows its own traversal times for all of the edges of the graph, but is unaware of the corresponding traversal times for the other agent. The goal of the agents is to meet on an edge or a node of the graph. In this scenario, we study the time required by the agents to meet, compared to the meeting time $T_{OPT}$ in the offline scenario in which the agents have complete knowledge about each others speed characteristics. When no additional assumptions are made, we show that rendezvous in our model can be achieved after time $O(n T_{OPT})$ in a $n$-node graph, and that such time is essentially in some cases the best possible. However, we prove that the rendezvous time can be reduced to $\Theta (T_{OPT})$ when the agents are allowed to exchange $\Theta(n)$ bits of information at the start of the rendezvous process. We then show that under some natural assumption about the traversal times of edges, the hardness of the heterogeneous rendezvous problem can be substantially decreased, both in terms of time required for rendezvous without communication, and the communication complexity of achieving rendezvous in time $\Theta (T_{OPT})$

Byzantine Gathering in Networks

This paper investigates an open problem introduced in [14]. Two or more mobile agents start from different nodes of a network and have to accomplish the task of gathering which consists in getting all together at the same node at the same time. An adversary chooses the initial nodes of the agents and assigns a different positive integer (called label) to each of them. Initially, each agent knows its label but does not know the labels of the other agents or their positions relative to its own. Agents move in synchronous rounds and can communicate with each other only when located at the same node. Up to f of the agents are Byzantine. A Byzantine agent can choose an arbitrary port when it moves, can convey arbitrary information to other agents and can change its label in every round, in particular by forging the label of another agent or by creating a completely new one. What is the minimum number M of good agents that guarantees deterministic gathering of all of them, with termination? We provide exact answers to this open problem by considering the case when the agents initially know the size of the network and the case when they do not. In the former case, we prove M=f+1 while in the latter, we prove M=f+2. More precisely, for networks of known size, we design a deterministic algorithm gathering all good agents in any network provided that the number of good agents is at least f+1. For networks of unknown size, we also design a deterministic algorithm ensuring the gathering of all good agents in any network but provided that the number of good agents is at least f+2. Both of our algorithms are optimal in terms of required number of good agents, as each of them perfectly matches the respective lower bound on M shown in [14], which is of f+1 when the size of the network is known and of f+2 when it is unknown

Ripple Texturing of Suspended Graphene Atomic Membranes

Graphene is the nature's thinnest elastic membrane, with exceptional mechanical and electrical properties. We report the direct observation and creation of one-dimensional (1D) and 2D periodic ripples in suspended graphene sheets, using spontaneously and thermally induced longitudinal strains on patterned substrates, with control over their orientations and wavelengths. We also provide the first measurement of graphene's thermal expansion coefficient, which is anomalously large and negative, ~ -7x10^-6 K^-1 at 300K. Our work enables novel strain-based engineering of graphene devices.Comment: 15 pages, 4 figure

Simulation of dimensionality effects in thermal transport

The discovery of nanostructures and the development of growth and fabrication techniques of one- and two-dimensional materials provide the possibility to probe experimentally heat transport in low-dimensional systems. Nevertheless measuring the thermal conductivity of these systems is extremely challenging and subject to large uncertainties, thus hindering the chance for a direct comparison between experiments and statistical physics models. Atomistic simulations of realistic nanostructures provide the ideal bridge between abstract models and experiments. After briefly introducing the state of the art of heat transport measurement in nanostructures, and numerical techniques to simulate realistic systems at atomistic level, we review the contribution of lattice dynamics and molecular dynamics simulation to understanding nanoscale thermal transport in systems with reduced dimensionality. We focus on the effect of dimensionality in determining the phononic properties of carbon and semiconducting nanostructures, specifically considering the cases of carbon nanotubes, graphene and of silicon nanowires and ultra-thin membranes, underlying analogies and differences with abstract lattice models.Comment: 30 pages, 21 figures. Review paper, to appear in the Springer Lecture Notes in Physics volume "Thermal transport in low dimensions: from statistical physics to nanoscale heat transfer" (S. Lepri ed.

Epitaxial growth in dislocation-free strained alloy films: Morphological and compositional instabilities

The mechanisms of stability or instability in the strained alloy film growth are of intense current interest to both theorists and experimentalists. We consider dislocation-free, coherent, growing alloy films which could exhibit a morphological instability without nucleation. We investigate such strained films by developing a nonequilibrium, continuum model and by performing a linear stability analysis. The couplings of film-substrate misfit strain, compositional stress, deposition rate, and growth temperature determine the stability of film morphology as well as the surface spinodal decomposition. We consider some realistic factors of epitaxial growth, in particular the composition dependence of elastic moduli and the coupling between top surface and underlying bulk of the film. The interplay of these factors leads to new stability results. In addition to the stability diagrams both above and below the coherent spinodal temperature, we also calculate the kinetic critical thickness for the onset of instability as well as its scaling behavior with respect to misfit strain and deposition rate. We apply our results to some real growth systems and discuss the implications related to some recent experimental observations.Comment: 26 pages, 13 eps figure

Relative energetics and structural properties of zirconia using a self-consistent tight-binding model

We describe an empirical, self-consistent, orthogonal tight-binding model for zirconia, which allows for the polarizability of the anions at dipole and quadrupole levels and for crystal field splitting of the cation d orbitals. This is achieved by mixing the orbitals of different symmetry on a site with coupling coefficients driven by the Coulomb potentials up to octapole level. The additional forces on atoms due to the self-consistency and polarizabilities are exactly obtained by straightforward electrostatics, by analogy with the Hellmann-Feynman theorem as applied in first-principles calculations. The model correctly orders the zero temperature energies of all zirconia polymorphs. The Zr-O matrix elements of the Hamiltonian, which measure covalency, make a greater contribution than the polarizability to the energy differences between phases. Results for elastic constants of the cubic and tetragonal phases and phonon frequencies of the cubic phase are also presented and compared with some experimental data and first-principles calculations. We suggest that the model will be useful for studying finite temperature effects by means of molecular dynamics.Comment: to be published in Physical Review B (1 march 2000

The recovery umbrella in the world of elite sport: Do not forget the coaching and performance staff

In the field of sports science, the recovery umbrella is a trending topic, and even more so in the world of elite sports. This is evidenced by the significant increase in scientific publications during the last 10 years as teams look to find a competitive edge. Recovery is recognized to be an integral component to assist athlete preparation in the restoration of physical and psychological function, and subsequently, performance in elite team sports athletes. However, the importance of recovery in team staff members (sports coaches and performance staff) in elite sports appears to be a forgotten element. Given the unrelenting intense nature of daily tasks and responsibilities of team staff members, the elite sports environment can predispose coaches to increased susceptibility to psycho-socio physiological fatigue burden, and negatively affect health, wellbeing, and performance. Therefore, the aim of this opinion was to (1) develop an educational recovery resource for team staff members, (2) identify organizational task-specific fatigue indicators and barriers to recovery and self-care in team staff members, and (3) present recovery implementation strategies to assist team staff members in meeting their organizational functions. It is essential that we do not forget the coaching and performance staff in the recovery process. © 2021 by the authors. Licensee MDPI, Basel, Switzerland

Activation of the Fas/Fas ligand pathway in hypertensive renal disease in Dahl/Rapp rats

BACKGROUND: Hypertensive nephrosclerosis is the second most common cause of end-stage renal failure in the United States. The mechanism by which hypertension produces renal failure is incompletely understood. Recent evidence demonstrated that an unscheduled and inappropriate increase in apoptosis occurred in the Dahl/Rapp rat, an inbred strain of rat that uniformly develops hypertension and hypertensive nephrosclerosis; early correction of the hypertension prevents the renal injury. The present study examined the role of the Fas/FasL pathway in this process. METHODS: Young male Dahl/Rapp salt-sensitive (S) and Sprague-Dawley rats were fed diets that contained 0.3% or 8.0% NaCl diets. Kidneys were examined at days 7 and 21 of the study. RESULTS: An increase in Fas and FasL expression was observed in glomerular and tubular compartments of kidneys of hypertensive S rats, whereas dietary salt did not change expression of either of these molecules in normotensive Sprague-Dawley rats. Associated with this increase was cleavage of Bid and activation of caspase-8, the initiator caspase in this apoptotic pathway, by day 21 of the study. CONCLUSIONS: Augmented expression of apoptotic signaling by the Fas/FasL pathway occurred during development of end-stage renal failure in this model of hypertensive nephrosclerosis