Surface molecular dynamics simulation with two orthogonal surface steps: how to beat the particle conservation problem

Due to particle conservation, Canonical Molecular Dynamics (MD) simulations fail in the description of surface phase transitions involving coverage or lateral density changes. However, a step on the surface can act effectively as a source or a sink of atoms, in the simulation as well as in real life. A single surface step can be introduced by suitably modifying planar Periodic Boundary Conditions (PBC), to accommodate the generally inequivalent stacking of two adjacent layers. We discuss here how, through the introduction of two orthogonal surface steps, particle number conservation may no longer represent a fatal constraint for the study of these surface transitions. As an example, we apply the method for estimating temperature-induced lateral density increase of the reconstructed Au (001) surface; the resulting anisotropic cell change is consistent with experimental observations. Moreover, we implement this kind of scheme in conjunction with the variable curvature MD method, recently introduced by our group.Comment: 9 pages, 5 figures, accepted for publication in Surface Science (ECOSS-19

Islands, craters, and a moving surface step on a hexagonally reconstructed (100) noble metal surface

Deposition/removal of metal atoms on the hex reconstructed (100) surface of Au, Pt and Ir should present intriguing aspects, since a new island implies hex -> square deconstruction of the substrate, and a new crater the square -> hex reconstruction of the uncovered layer. To obtain a microscopic understanding of how islands/craters form in these conditions, we have conducted simulations of island and crater growth on Au(100), whose atomistic behavior, including the hex reconstruction on top of the square substrate, is well described by mean s of classical many-body forces. By increasing/decreasing the Au coverage on Au(100), we find that island/craters will not grow unless they exceed a critical size of about 8-10 atoms. This value is close to that which explains the nonlinear coverage dependence observed in molecular adsorption on the closely related surface Pt (100). This threshold size is rationalized in terms of a transverse step correlation length, measuring the spatial extent where reconstruction of a given plane is disturbed by the nearby step.Comment: 11 pages, 5 figures, accepted for publication in Surface Science (ECOSS-18

Escaping free-energy minima

We introduce a novel and powerful method for exploring the properties of the multidimensional free energy surfaces of complex many-body systems by means of a coarse-grained non-Markovian dynamics in the space defined by a few collective coordinates.A characteristic feature of this dynamics is the presence of a history-dependent potential term that, in time, fills the minima in the free energy surface, allowing the efficient exploration and accurate determination of the free energy surface as a function of the collective coordinates. We demonstrate the usefulness of this approach in the case of the dissociation of a NaCl molecule in water and in the study of the conformational changes of a dialanine in solution.Comment: 3 figure

A Generic Model of Contracts for Embedded Systems

We present the mathematical foundations of the contract-based model developed in the framework of the SPEEDS project. SPEEDS aims at developing methods and tools to support "speculative design", a design methodology in which distributed designers develop different aspects of the overall system, in a concurrent but controlled way. Our generic mathematical model of contract supports this style of development. This is achieved by focusing on behaviors, by supporting the notion of "rich component" where diverse (functional and non-functional) aspects of the system can be considered and combined, by representing rich components via their set of associated contracts, and by formalizing the whole process of component composition

Bent surface free energy differences from simulation

We present a calculation of the change of free energy of a solid surface upon bending of the solid. It is based on extracting the surface stress through a molecular dynamics simulation of a bent slab by using a generalized stress theorem formula, and subsequent integration of the stress with respect to strain as a function of bending curvature. The method is exemplified by obtaining and comparing free energy changes with curvature of various reconstructed Au(001) surfaces.Comment: 14 pages, 2 figures, accepted for publication in Surface Science (ECOSS-19

Modeling a distributed Heterogeneous Communication System using Parametric Timed Automata

In this report, we study the application of the Parametric Timed Automata(PTA) tool to a concrete case of a distributed Heterogeneous Communication System (HCS). The description and requirements of HCS are presented and the system modeling is explained carefully. The system models are developed in UPPAAL and validated by different test cases. Part of the system models are then converted into parametric timed automata and the schedulability checking is run to produce the schedulability regions

Role of interface coupling inhomogeneity in domain evolution in exchange bias

Models of exchange-bias in thin films have been able to describe various aspects of this technologically relevant effect. Through appropriate choices of free parameters the modelled hysteresis loops adequately match experiment, and typical domain structures can be simulated. However, the use of these parameters, notably the coupling strength between the systems' ferromagnetic (F) and antiferromagnetic (AF) layers, obscures conclusions about their influence on the magnetization reversal processes. Here we develop a 2D phase-field model of the magnetization process in exchange-biased CoO/(Co/Pt)xn that incorporates the 10 nm-resolved measured local biasing characteristics of the antiferromagnet. Just three interrelated parameters set to measured physical quantities of the ferromagnet and the measured density of uncompensated spins thus suffice to match the experiment in microscopic and macroscopic detail. We use the model to study changes in bias and coercivity caused by different distributions of pinned uncompensated spins of the antiferromagnet, in application-relevant situations where domain wall motion dominates the ferromagnetic reversal. We show the excess coercivity can arise solely from inhomogeneity in the density of biasing- and anti-biasing pinned uncompensated spins in the antiferromagnet. Counter to conventional wisdom, irreversible processes in the latter are not essential

Interfacial phenomena in molten metals-refractory borides systems

Non-oxide ceramics, such as carbides, nitrides and borides represent one of the fastest growing classes of new advanced materials. Among them, transition metals ceramic diborides, in particular Titanium, Zirconium and Hafnium diborides, are members of a family of materials with extremely high melting temperatures, high thermal and electrical conductivity, excellent thermal shock resistance, high hardness and chemical inertness. These materials -Ultra High Temperature Ceramics (UHTCs)- constitute a class of promising materials for use in high performance applications, where high temperatures, high thermal fluxes, severe surface stresses are involved. However, the possibility to exploit commercially their peculiar characteristics often depends to a great extent on the ability to join the ceramic parts one to the other or to special metallic alloys. As the behaviour of a metal-ceramic joint is ruled by the chemical and the physical properties of the interface, the knowledge of wettability, interfacial tensions and interfacial reactions is mandatory to understand what happens at the liquid metal-ceramic interface during joining processes. Provided that a large number of ceramic materials are not wet (or poorly wet) by pure liquid metals, their wettability by liquid-metal systems can be significantly modified by using either non-reactive metallic solutes capable of adsorption at the metal-ceramic interface, or reactive elements, so that the energetic contribution coming from reaction (and dissolution) free energy release could contribute to lower the total interfacial energy of the solid-liquid system, increasing, at the same time, and thermodynamic adhesion. Recent data on the wettability and the interfacial characteristics of different metal-ceramic systems, and in particular of (Ti,Zr,Hf)B2 in contact with liquid Ag and its alloys (Cu, Ti, Zr, Hf) are reported and discussed as a function of time, compositions and structure of the ceramic and of the alloy involved. In particular new data are shown about the interactions of Ag, Cu and Au in contact with ZrB2. Models are also used to interpret the wetting behaviour and the adsorption/reaction interfacial phenomena involved

Realistic simulations of Au(100): Grand Canonical Monte Carlo and Molecular Dynamics

The large surface density changes associated with the (100) noble metals surface hex-reconstruction suggest the use of non-particle conserving simulation methods. We present an example of a surface Grand Canonical Monte Carlo applied to the transformation of a square non reconstructed surface to the hexagonally covered low temperature stable Au(100). On the other hand, classical Molecular Dynamics allows to investigate microscopic details of the reconstruction dynamics, and we show, as an example, retraction of a step and its interplay with the surface reconstruction/deconstruction mechanism.Comment: 9 pages, 5 figures, accepted for publication in Surf. Rev. and Letters (ICSOS-6

Reliability of two Embedded Atom Models for the Description of Ag@Au Nanoalloys

The validation of embedded atom models (EAM) for modelling nanoalloys requires to verify both a faithful description of the individual phases and a convincing scheme for the mixed interactions. In this work, we present a systematic benchmarking of two widely adopted EAM parameterizations, i.e. by Foiles [S. M. Foiles et al. Phys. Rev. B 33, 7983 (1986)] and by Zhou [X. W. Zhou et al. Phys. Rev. B, 69, 144113 (2004)] with density functional theory calculations for the description of processes at Ag@Au nanoalloys surfaces and nanoclusters.Comment: Accepted Versio