Showing papers by "Fabrizio Cleri published in 2007"

Molecular dynamics simulation of the recrystallization of amorphous Si layers: Comprehensive study of the dependence of the recrystallization velocity on the interatomic potential

Abstract: The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The amorphous on crystalline stack is annealed afterward on a wide range of temperature and time using five different interatomic potentials: Stillinger-Weber, Tersoff, EDIP, SW115, and Lenosky. The simulations are exploited to systematically extract the recrystallization velocity. A strong dependency of the results on the interatomic potential is evidenced and explained by the capability of some potentials (Tersoff and SW115) to correctly handle the amorphous structure, while other potentials (Stillinger-Weber, EDIP, and Lenosky) lead to the melting of the amorphous. Consequently, the interatomic potentials are classified according to their ability to simulate the solid or the liquid phase epitaxy.

Experimental and theoretical characterization of the 3d-dopants bias on the H desorption of Mg hydrides

Abstract: Extensive electronic structure calculations, based on the density-functional theory, are used to characterize the equilibrium properties and the behaviour under pressure of MgH2. Moreover, substitutional solid solutions for several 3d metals (Fe, Ni, Ti, Al, Pd, Co, etc.) in MgH2 are characterized by computing both relaxed structures and solution energies. Theoretical results are combined with experimental results on samples synthesized by ball milling. MgH2 was milled with 10 wt.% of 3d metals followed by microstructural characterization and hydrogen desorption behaviour. Good correlation between theoretical solution energies and experimental desorption temperatures reveals a general trend in these systems. A few notable exceptions can be detected, which can be explained in terms of peculiarities in the experimental composite microstructure.

A Multiscale Approach for Composite Materials as Multifield Continua

Abstract: A continuum model for composite materials made of short, stiff and tough fibres embedded in a more deformable matrix with distributed microflaws is proposed. Based on the kinematics of a lattice system made of fibres, perceived as rigid inclusions, and of microflaws, represented by slit microcracks, the stress-strain relations of an equivalent multifield continuum is obtained. These relations account for the shape and the orientation of the internal phases and include internal scale parameters, which allow taking into account size effects. Some numerical analyses effected on a sample fibre-reinforced composite pointed out the influence of the size and orientation of the fibres on the gross behaviour of the material.