A simple solid-on-solid model of epitaxial thin films growth: surface roughness and dynamics

The random deposition model must be enriched to reflect the variety of surface roughness due to some material characteristics of the film growing by vacuum deposition or sputtering. The essence of the computer simulation in this case is to account for possible surface migration of atoms just after the deposition, in connection with binding energy between atoms (as the mechanism provoking the diffusion) and/or diffusion energy barrier. The interplay of these two factors leads to different morphologies of the growing surfaces from flat and smooth ones, to rough and spiky ones. In this paper we extended our earlier calculation by applying some extra diffusion barrier at the edges of terrace-like structures, known as Ehrlich-Schwoebel barrier. It is experimentally observed that atoms avoid descending when the terrace edge is approach and these barriers mimic this tendency. Results of our Monte Carlo computer simulations are discussed in terms of surface roughness, and compared with other model calculations and some experiments from literature. The power law of the surface roughness $\sigma$ against film thickness $t$ was confirmed. The nonzero minimum value of the growth exponent $\beta$ near 0.2 was obtained which is due to the limited range of the surface diffusion and the Ehrlich-Schwoebel barrier. Observations for different diffusion range are also discussed. The results are also confronted with some deterministic growth models.Comment: 12 pages + 8 figures (to appear in Int. J. Mod. Phys. C, journal style applied

New algorithm for the computation of the partition function for the Ising model on a square lattice

A new and efficient algorithm is presented for the calculation of the partition function in the $S=\pm 1$ Ising model. As an example, we use the algorithm to obtain the thermal dependence of the magnetic spin susceptibility of an Ising antiferromagnet for a $8\times 8$ square lattice with open boundary conditions. The results agree qualitatively with the prediction of the Monte Carlo simulations and with experimental data and they are better than the mean field approach results. For the $8\times 8$ lattice, the algorithm reduces the computation time by nine orders of magnitude.Comment: 7 pages, 3 figures, to appear in Int. J. Mod. Phys.

On the dynamics of the adenylate energy system: homeorhesis vs homeostasis.

Biochemical energy is the fundamental element that maintains both the adequate turnover of the biomolecular structures and the functional metabolic viability of unicellular organisms. The levels of ATP, ADP and AMP reflect roughly the energetic status of the cell, and a precise ratio relating them was proposed by Atkinson as the adenylate energy charge (AEC). Under growth-phase conditions, cells maintain the AEC within narrow physiological values, despite extremely large fluctuations in the adenine nucleotides concentration. Intensive experimental studies have shown that these AEC values are preserved in a wide variety of organisms, both eukaryotes and prokaryotes. Here, to understand some of the functional elements involved in the cellular energy status, we present a computational model conformed by some key essential parts of the adenylate energy system. Specifically, we have considered (I) the main synthesis process of ATP from ADP, (II) the main catalyzed phosphotransfer reaction for interconversion of ATP, ADP and AMP, (III) the enzymatic hydrolysis of ATP yielding ADP, and (IV) the enzymatic hydrolysis of ATP providing AMP. This leads to a dynamic metabolic model (with the form of a delayed differential system) in which the enzymatic rate equations and all the physiological kinetic parameters have been explicitly considered and experimentally tested in vitro. Our central hypothesis is that cells are characterized by changing energy dynamics (homeorhesis). The results show that the AEC presents stable transitions between steady states and periodic oscillations and, in agreement with experimental data these oscillations range within the narrow AEC window. Furthermore, the model shows sustained oscillations in the Gibbs free energy and in the total nucleotide pool. The present study provides a step forward towards the understanding of the fundamental principles and quantitative laws governing the adenylate energy system, which is a fundamental element for unveiling the dynamics of cellular life

Simulating the spread of the BSE disease: a cellular automata approach

The rules of evolution applied in the cellular automata approach may correspond to the propagation of the mad cow disease. In a computer simulation of the BSE disease's spread both inherited and infectious mechanisms are accounted for. The initial population of items is randomly distributed on a two-dimensional square lattice, Nx × Ny = 1000 × 1000, with a fraction of 1 percent the items already infected. Alternatively, faulty prions may spontaneously develop during the simulation with a very small frequency. Our results indicate a critical probability, pc, of BSE transmission, so that for p below the threshold the population recovers. For p > pc the disease is launched in the population with a dynamic equilibrium between the healthy and infected fractions of the population. The threshold is very sensitive to spatial clustering of the population and the detailed rules for the disease's onset, evolution and propagation

Coherent potential approximation technique in a simple example of resistivity calculations for binary alloys

Technique of the Coherent Potential Approximation applied for calculations of the density of states in binary alloys Ax B(1-x) is presented. Results of the calculations are also used to find the residual resistivity of the system versus concentration x

Thin Films Investigations by Means of Spin-Wave Resonance

Magnetic resonance technique may successfully be applied to determine some basic parameters such as g-factor, magnetization M$\text{}_{s}$ or anisotropy energy constant K$\text{}_{u}$ in thin magnetic films. These parameters are obtained from a ferromagnetic resonance experiment when uniform precession of M$\text{}_{s}$ takes place. From spin-wave resonance one may extract very valuable information on the exchange constant A or the surface conditions characterized by the surface anisotropy energy (or pinning parameters ρ). In fact, it is only spin-wave resonance or similar techniques which allow for measurements of A, ρ or the coupling constant K$\text{}_{c}$ between ferromagnetic sublayers in multi-layered structure. The magnetic phase diagram, temperature dependence of the spin-waves stiffness constant, and the anisotropy energy constant may also be listed as less common examples of spin-wave resonance technique application for the investigation of thin films. This paper presents a theoretical approach to typical examples of experimental results and their interpretation from spin-wave resonance measurements