0000000000060114
AUTHOR
J.m. Salazar
showing 10 related works from this author
A 3D mesoscopic approach for discrete dislocation dynamics
2001
In recent years a noticeable renewed interest in modeling dislocations at the mesoscopic scale has been developed leading to significant advances in the field. This interest has arisen from a desire to link the atomistic and macroscopic length scales. In this context, we have recently developed a 3D-discrete dislocation dynamics model (DDD) based on a nodal discretization of the dislocations. We present here the basis of our DDD model and two examples of studies with single and multiple slip planes.
On the dynamics of dislocation patterning
1997
Recent computer simulations on dislocation patterning have provided remarkable results in accordance with empirical laws. Moreover, several analytical models on dislocation dynamics have provided qualitative insight on dislocation patterning. However, a model, based on partial differential equations, which gives a dynamical evolution of dislocation patterns in function of measurable variables still missing. Here, we give a re-formulation of a model proposed some years ago. From this formulation, we obtained that the onset of a dislocation instability is related to the applied stress. The analytical and numerical results reported are partial and studies on this direction are under developmen…
Exact results for the homogeneous cooling state of an inelastic hard-sphere gas
1998
The infinite set of moments of the two-particle distribution function is found exactly for the uniform cooling state of a hard-sphere gas with inelastic collisions. Their form shows that velocity correlations cannot be neglected, and consequently the 'molecular chaos' hypothesis leading to the inelastic Boltzmann and Enskog kinetic equations must be questioned. © 1998 Cambridge University Press.
Periodic behaviour in heterogeneous chemical reactions
1992
Abstract The authors present an analytical and numerical analysis for a solid-gas oxidation process represented by a set of coupled reaction rates equations. The equations describe the time evolution of four elementary process that govern the overall heterogeneous kinetics. The description formation of a new oxide unit considers: (1) an internal interface (oxide-metal) reaction by which an activated complex is formed; (2) the dissolution of the complex produce a chemical element σ; (3) the diffusion of σ through the oxide layer; and (4) an external interface (oxide-gas) reaction. The results reported here delinate the parameter region where chemical oscillations are present.
Numerical and theoretical considerations on the surface energy for pure solids under strain
2004
In this paper we developed a numerical analysis, by means of molecular dynamics (MD) simulations, for the surface energy of solids when a stress is applied parallel to the surface. Our MD simulations for Al showed that under these conditions; compression or an alternation of compression and tension, with respect to the bulk, of some atomic layers below the surface is present. Moreover, we quantified the surface energy variations that led us to propose an empirical model.
An empirical model for free surface energy of strained solids at different temperature regimes.
2006
Abstract We have developed an empirical formulation, based on the elastic theory, to calculate the variation of the surface free energy when a crystal is strained in the elastic regime. The model permits to obtain the variation of the surface energy at different strains and temperatures when are known the thermal dependence on the bulk and surface elastic constants. Molecular dynamics (MD) simulations were performed using the three low index surfaces of Al, to validate the accuracy of the model. The comparison between the empirical model and the MD simulations shows a good agreement for temperatures ranging between 0 and 900 K, and for deformation between −2% and 2%.
An empirical method to determine the free surface energy of solids at different deformations and temperatures regimes : An application to Al.
2005
Abstract We have performed molecular dynamics (MD) simulations using the three low index surfaces of Al to determine the variation of the surface energy as a function of deformation and temperature. We have also developed an empirical formulation for the surface free energy as a function of deformation. The observed difference between the numerical and analytical results has led us to divide the deformation into a mechanical and a thermal contribution. From this observation, we have obtained an expression for the surface free energy placing the temperature dependence on the bulk and surface elastic constants. Our simulations permitted us to analyze the multilayer relaxation for the particul…
Molecular dynamics simulations of the nano-scale room-temperature oxidation of aluminum single crystals
2005
The oxidation of aluminum single crystals is studied using molecular dynamics (MD) simulations with dynamic charge transfer between atoms. The simulations are performed on three aluminum low-index surfaces ((1 0 0), (1 1 0) and (1 1 1)) at room temperature. The results show that the oxide film growth kinetics is independent of the crystallographic orientation under the present conditions. Beyond a transition regime (100 ps) the growth kinetics follow a direct logarithmic law and present a limiting thickness of 3 nm. The obtained amorphous structure of the oxide film has initially Al excess (compared to the composition of Al2O3) and evolves, during the oxidation process, to an Al percentage …
Dynamical features of forest interactions
2000
Abstract The 3D computer simulations presented here were developed to study at the mesoscopic scale the formation of junctions and their impact on hardening of crystals. The simulations consider the evolution of a dislocation interacting with immobile dislocations in a fcc single crystal of copper where we incorporate well known dislocation interaction mechanisms. From these studies, we deduced a `breaking angle' which characterize the strength of the junctions.
Mechanical properties of macroscopic magnetocrystals
2019
Abstract We studied experimentally and by numerical simulations the mechanical response of arrays of macroscopic magnetic spheres when an external stress is applied. First, the tensile strength of single chains and ribbons was analyzed. Then, simple cubic (cP), hexagonal (Hx) and hybrid (cP-Hx) structures, called here magnetocrystals , were assembled and subjected to tensile stress, bending stress and torsion until failure was reached. Atomistic crystalline structures are isotropic, but in the case of magnetocrystals, even when geometric isotropy is obeyed, dipolar magnetic interactions introduce a physical anisotropy which modifies, in a non-usual manner, the structures response to the kin…