arXiv subjects

P. A. Rikvold

Publications and source records attributed to P. A. Rikvold.

At least 19 recordsLinked to original sources

arXiv2016

Equilibrium, Metastability, and Hysteresis in a Model Spin-crossover Material with Nearest-neighbor Antiferromagnetic-like and Long-range Ferromagnetic-like Interactions

Phase diagrams and hysteresis loops were obtained by Monte Carlo simulations and a mean-field method for a simplified model of a spin-crossover material with a two-step transition between the high-spin and low-spin states. This model is a mapping onto a square-lattice $S=1/2$ Ising model with antiferromagnetic nearest-neighbor and ferromagnetic Husimi-Temperley (equivalent-neighbor) long-range interactions. Phase diagrams obtained by the two methods for weak and strong long-range interactions are found to be similar. However, for intermediate-strength long-range interactions, the Monte Carlo simulations show that tricritical points decompose into pairs of critical endpoints and mean-field critical points surrounded by horn-shaped regions of metastability. Hysteresis loops along paths traversing the horn regions are strongly reminiscent of thermal two-step transition loops with hysteresis, recently observed experimentally in several spin-crossover materials. We believe analogous phenomena should be observable in experiments and simulations for many systems that exhibit competition between local antiferromagnetic-like interactions and long-range ferromagnetic-like interactions caused by elastic distortions.

cond-mat.mtrl-sci↗

arXiv2015

Fluctuations and universality in a catalysis model with long-range reactivity

The critical properties of the Ziff-Gulari-Barshad (ZGB) model with the addition of long-range reactivity [C.H. Chan and P.A. Rikvold, Phys. Rev. E 91, 012103 (2015)] are further investigated. The scaling behaviors of the order parameter, susceptibility, and correlation length provide addi- tional evidence that the universality class of the ZGB system changes from the two-dimensional Ising class to the mean-field class with the addition of even a weak long-range reactivity mechanism.

cond-mat.stat-mech↗

arXiv2015

Monte Carlo Simulations of the Critical Properties of a Ziff-Gulari-Barshad model of Catalytic CO Oxidation with Long-range Reactivity

The Ziff-Gulari-Barshad (ZGB) model, a simplified description of the oxidation of carbon monoxide (CO) on a catalyst surface, is widely used to study properties of nonequilibrium phase transitions. In particular, it exhibits a nonequilibrium, discontinuous transition between a reactive and a CO poisoned phase. If one allows a nonzero rate of CO desorption ($k$), the line of phase transitions terminates at a critical point ($k_{c}$). In this work, instead of restricting the CO and atomic oxygen (O) to react to form carbon dioxide (CO$_{2}$) only when they are adsorbed in close proximity, we consider a modified model that includes an adjustable probability for adsorbed CO and O atoms located far apart on the lattice to react. We employ large-scale Monte Carlo simulations for system sizes up to 240$\times$240 lattice sites, using the crossing of fourth-order cumulants to study the critical properties of this system. We find that the nonequilibrium critical point changes from the two-dimensional Ising universality class to the mean-field universality class upon introducing even a weak long-range reactivity mechanism. This conclusion is supported by measurements of cumulant fixed-point values, cluster percolation probabilities, correlation-length finite-size scaling properties, and the critical exponent ratio $β/ ν$. The observed behavior is consistent with that of the \emph{equilibrium} Ising ferromagnet with additional weak long-range interactions [T. Nakada, P. A. Rikvold, T. Mori, M. Nishino, and S. Miyashita, Phys. Rev. B 84, 054433 (2011)]. The large system sizes and the use of fourth-order cumulants also enable determination with improved accuracy of the critical point of the original ZGB model with CO desorption.

physics.chem-ph↗

arXiv2013

Model for the catalytic oxidation of CO, including gas-phase impurities and CO desorption

We present results of kinetic Monte Carlo simulations of a modified Ziff-Gulari-Barshad model for the reaction CO+O --> CO_2 on a catalytic surface. Our model includes impurities in the gas phase, CO desorption, and a modification known to eliminate the unphysical O poisoned phase. The impurities can adsorb and desorb on the surface, but otherwise remain inert. In a previous work that did not include CO desorption [G. M. Buendia and P. A. Rikvold, Phys. Rev. E, 85 031143 (2012)], we found that the impurities have very distinctive effects on the phase diagram and greatly diminish the reactivity of the system. If the impurities do not desorb, once the system reaches a stationary state, the CO_2 production disappears. When the impurities are allowed to desorb, there are regions where the CO_2 reaction window reappears, although greatly reduced. Following experimental evidence that indicates that temperature effects are crucial in many catalytic processes, here we further analyze these effects by including a CO desorption rate. We find that the CO desorption has the effect to smooth the transition between the reactive and the CO rich phase, and most importantly it can counteract the negative effects of the presence of impurities by widening the reactive window such that now the system remains catalytically active in the whole range of CO pressures.

cond-mat.mtrl-sci↗

arXiv2012

Optimization of Survivability Analysis for Large-Scale Engineering Networks

Engineering networks fall into the category of large-scale networks with heterogeneous nodes such as sources and sinks. The survivability analysis of such networks requires the analysis of the connectivity of the network components for every possible combination of faults to determine a network response to each combination of faults. From the computational complexity point of view, the problem belongs to the class of exponential time problems at least. Partially, the problem complexity can be reduced by mapping the initial topology of a complex large-scale network with multiple sources and multiple sinks onto a set of smaller sub-topologies with multiple sources and a single sink connected to the network of sources by a single link. In this paper, the mapping procedure is applied to the Florida power grid.

math.OC↗

arXiv2012

Modeling power grids

We present a method to construct random model power grids that closely match statistical properties of a real power grid. The model grids are more difficult to partition than a real grid.

physics.soc-ph↗

arXiv2012

Effects of inert species in the gas phase in a model for the catalytic oxidation of CO

We study by kinetic Monte Carlo simulations the catalytic oxidation of carbon monoxide on a surface in the presence of contaminants in the gas phase. The process is simulated by a Ziff-Gulari-Barshad (ZGB) model that has been modified to include the effect of the contaminants and to eliminate the unphysical oxygen-poisoned phase. The impurities can adsorb and desorb on the surface, but otherwise remain inert. We find that, if the impurities can not desorb, no matter how small their proportion in the gas mixture, the first order transition and the reactive window that characterize the ZGB model disappear. The coverages become continuous, and once the surface has reached a steady state there is no production of CO$_2$. This is quite different from the behavior of a system in which the surface presents a fixed percentage of impurities. When the contaminants are allowed to desorb, the reactive window appears again, and disappears at a value that depends on the proportion of contaminants in the gas and on their desorption rate.

physics.chem-ph↗

arXiv2011

Kinetic Monte Carlo Simulations of a Model for Heat-assisted Magnetization Reversal in Ultrathin Films

To develop practically useful systems for ultra-high-density information recording with densities above terabits/cm$^2$, it is necessary to simultaneously achieve high thermal stability at room temperature and high recording rates. One method that has been proposed to reach this goal is heat-assisted magnetization reversal (HAMR). In this method, one applies a high-coercivity material, whose coercivity is temporarily lowered during the writing process through localized heating. Here we present kinetic Monte Carlo simulations of a model of HAMR for ultrathin films, in which the temperature in the central part of the film is momentarily increased above the critical temperature, for example by a laser pulse. We observe that the speed-up achieved by this method, relative to the switching time at a constant, subcritical temperature, is optimal for an intermediate strength of the writing field. This effect is explained using the theory of nucleation-induced magnetization switching in finite systems. Our results should be particularly relevant to recording media with strong perpendicular anisotropy, such as ultrathin Co/Pt or Co/Pd multilayers.

cond-mat.mtrl-sci↗

arXiv2010

A New Charging Method for Li-ion Batteries: Dependence of the charging time on the Direction of an Additional Oscillating Field

We have recently proposed a new method for charging Li-ion batteries based on large-scale molecular dynamics studies (I. Abou Hamad et al, Phys. Chem. Chem. Phys., 12, 2740 (2010)). Applying an additional oscillating electric field in the direction perpendicular to the graphite sheets of the anode showed an exponential decrease in charging time with increasing amplitude of the applied oscillating field. Here we present new results exploring the effect on the charging time of changing the orientation of the oscillating field. Results for oscillating fields in three orthogonal directions are compared.

physics.chem-ph↗

arXiv2010

A new battery-charging method suggested by molecular dynamics simulations

Based on large-scale molecular dynamics simulations, we propose a new charging method that should be capable of charging a Lithium-ion battery in a fraction of the time needed when using traditional methods. This charging method uses an additional applied oscillatory electric field. Our simulation results show that this charging method offers a great reduction in the average intercalation time for Li+ ions, which dominates the charging time. The oscillating field not only increases the diffusion rate of Li+ ions in the electrolyte but, more importantly, also enhances intercalation by lowering the corresponding overall energy barrier.

physics.chem-ph↗

arXiv2009

Effect of CO desorption and coadsorption with O on the phase diagram of a Ziff-Gulari-Barshad model for the catalytic oxidation of CO

We study the effect of coadsorption of CO and O on a Ziff-Gulari-Barshad (ZGB) model with CO desorption (ZGB-d) for the reaction CO + O --> CO_2 on a catalytic surface. Coadsorption of CO on a surface site already occupied by an O is introduced by an Eley-Rideal-type mechanism that occurs with probability p, 0 <= p <= 1. We find that, besides the well known effect of eliminating the second-order phase transition between the reactive state and an O-poisoned state, the coadsorption step has a strong effect on the transition between the reactive state and the CO-poisoned state. The coexistence curve between these two states terminates at a critical value k_c of the desorption rate k which now depends on p. Our Monte Carlo simulations and finite-size scale analysis indicate that k_c decreases with increasing values of p. For p=1, there appears to be a sharp phase transition between the two states only for k at(or near) zero.

cond-mat.stat-mech↗

arXiv2009

Applications of Computer Simulations and Statistical Mechanics in Surface Electrochemistry

We present a brief survey of methods that utilize computer simulations and quantum and statistical mechanics in the analysis of electrochemical systems. The methods, Molecular Dynamics and Monte Carlo simulations and quantum-mechanical density-functional theory, are illustrated with examples from simulations of lithium-battery charging and electrochemical adsorption of bromine on single-crystal silver electrodes.

physics.chem-ph↗

arXiv2008

Resolution-dependent mechanisms for bimodal switching-time distributions in simulated Fe nanopillars

We study the magnetization-switching statistics following reversal of the applied field for three separate computational models representing the same physical system, an iron nanopillar. The primary difference between the models is the resolution of the computational lattice and, consequently, the intrinsic parameters that must be rescaled to retain similarity to the physical system. Considering the first-passage time to zero for the magnetization component in the longitudinal (easy-axis) direction, we look for applied fields that result in bimodal distributions of this time for each system and compare the results to the experimental system. We observe that the relevant fluctuations leading to bimodal distributions are different for each lattice resolution and result in magnetization-switching behavior that is unique to each computational model. Correct model resolution is thus essential for obtaining reliable numerical results for the system dynamics.

cond-mat.mtrl-sci↗

arXiv2008

Evidence for a dynamic phase transition in [Co/Pt]_3 magnetic multilayers

A dynamic phase transition (DPT) with respect to the period P of an applied alternating magnetic field has been observed previously in numerical simulations of magnetic systems. However, experimental evidence for this DPT has thus far been limited to qualitative observations of hysteresis loop collapse in studies of hysteresis loop area scaling. Here, we present significantly stronger evidence for the experimental observation of this DPT, in a [Co(4 A)/Pt(7 A)]_3-multilayer system with strong perpendicular anisotropy. We applied an out-of-plane, time-varying (sawtooth) field to the [Co/Pt]_3 multilayer, in the presence of a small additional constant field, H_b. We then measured the resulting out-of-plane magnetization time series to produce nonequilibrium phase diagrams (NEPDs) of the cycle-averaged magnetization, Q, and its variance, Var(Q), as functions of P and H_b. The experimental NEPDs are found to strongly resemble those calculated from simulations of a kinetic Ising model under analagous conditions. The similarity of the experimental and simulated NEPDs, in particular the presence of a localized peak in the variance Var(Q) in the experimental results, constitutes strong evidence for the presence of this DPT in our magnetic multilayer samples. Technical challenges related to the hysteretic nature and response time of the electromagnet used to generate the time-varying applied field precluded us from extracting meaningful critical scaling exponents from the current data. However, based on our results, we propose refinements to the experimental procedure which could potentially enable the determination of critical exponents in the future.

cond-mat.stat-mech↗

arXiv2007

Conjugate field and fluctuation-dissipation relation for the dynamic phase transition in the two-dimensional kinetic Ising model

The two-dimensional kinetic Ising model, when exposed to an oscillating applied magnetic field, has been shown to exhibit a nonequilibrium, second-order dynamic phase transition (DPT), whose order parameter Q is the period-averaged magnetization. It has been established that this DPT falls in the same universality class as the equilibrium phase transition in the two-dimensional Ising model in zero applied field. Here we study for the first time the scaling of the dynamic order parameter with respect to a nonzero, period-averaged, magnetic `bias' field, H_b, for a DPT produced by a square-wave applied field. We find evidence that the scaling exponent, δ_d, of H_b at the critical period of the DPT is equal to the exponent for the critical isotherm, δ_e, in the equilibrium Ising model. This implies that H_b is a significant component of the field conjugate to Q. A finite-size scaling analysis of the dynamic order parameter above the critical period provides further support for this result. We also demonstrate numerically that, for a range of periods and values of H_b in the critical region, a fluctuation-dissipation relation (FDR), with an effective temperature T_{eff}(T, P, H_0) depending on the period, and possibly the temperature and field amplitude, holds for the variables Q and H_b. This FDR justifies the use of the scaled variance of Q as a proxy for the nonequilibrium susceptibility, \partial / \partial H_b, in the critical region.

cond-mat.stat-mech↗

arXiv2007

Two Modes of Magnetization Switching in a Simulated Iron Nanopillar in an Obliquely Oriented Field

Finite-temperature micromagnetics simulations are employed to study the magnetization-switching dynamics driven by a field applied at an angle to the long axis of an iron nanopillar. A bi-modal distribution in the switching times is observed, and evidence for two competing modes of magnetization-switching dynamics is presented. For the conditions studied here, temperature $T = 20$ K and the reversal field 3160 Oe at an angle of 75$^\circ$ to the long axis, approximately 70% of the switches involve unstable decay (no free-energy barrier) and 30% involve metastable decay (a free-energy barrier is crossed). The latter are indistinguishable from switches which are constrained to start at a metastable free-energy minimum. Competition between unstable and metastable decay could greatly complicate applications involving magnetization switches near the coercive field.

cond-mat.stat-mech↗

arXiv2007

Nanostructure and velocity of field-driven solid-on-solid interfaces moving under a phonon-assisted dynamic

The nanoscopic structure and the stationary propagation velocity of (1+1)-dimensional solid-on-solid interfaces in an Ising lattice-gas model, which are driven far from equilibrium by an applied force, such as a magnetic field or a difference in (electro)chemical potential, are studied by an analytic nonlinear-response approximation together with kinetic Monte Carlo simulations. Here we consider the case that the system is coupled to a two-dimensional phonon bath. In the resulting dynamic, transitions that conserve the system energy are forbidden, and the effects of the applied force and the interaction energies do not factorize (a so-called hard dynamic). In full agreement with previous general theoretical results we find that the local interface width changes dramatically with the applied force. However, in contrast with other hard dynamics, this change is nonmonotonic in the driving force. However, significant differences between theory and simulation are found near two special values of the driving force, where certain transitions allowed by the solid-on-solid model become forbidden by the phonon-assisted dynamic. Our results represent a significant step toward providing a solid physical foundation for kinetic Monte Carlo simulations.

cond-mat.stat-mech↗

arXiv2006

New Cyclic Voltammetry Method for Examining Phase Transitions: Simulated Results

We propose a new experimental technique for cyclic voltammetry, based on the first-order reversal curve (FORC) method for analysis of systems undergoing hysteresis. The advantages of this electrochemical FORC (EC-FORC) technique are demonstrated by applying it to dynamical models of electrochemical adsorption. The method can not only differentiate between discontinuous and continuous phase transitions, but can also quite accurately recover equilibrium behavior from dynamic analysis of systems with a continuous phase transition. Experimental data for EC-FORC analysis could easily be obtained by simple reprogramming of a potentiostat designed for conventional cyclic-voltammetry experiments.

cond-mat.mtrl-sci↗