Embedded Atom Method (embedded + atom_method)

Distribution by Scientific Domains


Selected Abstracts


A comparison between EAM interatomic potentials for Al and Ni: from bulk systems to nanowires

PHYSICA STATUS SOLIDI (A) APPLICATIONS AND MATERIALS SCIENCE, Issue 6 2006
S. PelŠez
Abstract Two different kinds of interatomic potentials within the Embedded Atom Method (EAM) have been used to study several properties of selected crystalline structures and nanowire configurations (ordered and helical) for Al and Ni based systems. Reliability of these potentials has been explored when describing cohesive energy and geometrical properties of the systems under consideration as the atomic coordination number decreases. Results provide a criteria for stablishing the limits of validity of EAM potentials when applied to such systems as metallic ultra-narrow or single atom nanowires. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]


Molecular dynamics simulation of crack tip blunting in opposing directions along a symmetrical tilt grain boundary of copper bicrystal

FATIGUE & FRACTURE OF ENGINEERING MATERIALS AND STRUCTURES, Issue 11 2007
A. LUQUE
ABSTRACT Mode I crack growth along some grain boundaries of copper embrittled by solute segregation shows strong anisotropy. For instance, growth along the direction on the symmetrical tilt boundary has been reported to occur by intergranular brittle fracture, whereas growth along the opposite sense occurs in a ductile manner. In this paper, we simulate such crack configurations using molecular dynamics (embedded atom method [EAM]) in 3-dimensional perfect bicrystalline samples of pure copper of the aforementioned orientation at room temperature. In both cases the response is ductile, crack opening taking place by dislocation emission from the crack tip. The critical stress intensity factors (SIFs) for dislocation emission have been calculated by matching the displacement fields of the atoms in the tip neighbourhood with the continuum elastic fields. They are of the same order of magnitude for both growth senses despite the different morphology of their respective blunted crack tips and of the patterns of dislocations constituting their plastic zones. Thus, it seems that, in agreement with published results of continuum crystalline plasticity for the same problem, the plastic anisotropy associated with the different orientation of the slip systems with respect to the crack cannot in this case explain the experimental behaviour observed with solute embrittled bicrystals. [source]


Interaction between helium and vacancy in plutonium by embedded atom method

PHYSICA STATUS SOLIDI (B) BASIC SOLID STATE PHYSICS, Issue 8 2008
Bingyun Ao
Abstract The formation energies of small Hen Vm clusters (n and m denote the number of He atoms and vacancy, respectively) in Pu have been calculated with molecular dynamics (MD) simulations using the embedded atom method (EAM) potential, the Morse potential and the Lennard,Jones potential for describing the interactions of Pu,Pu, Pu,He and He,He, respectively. The binding energies of an interstitial He atom, an isolated vacancy and a self-interstitial Pu atom to a Hen Vm cluster are also obtained from the calculated formation energies of the clusters. All the binding energies mainly depend on the He-vacancy ratio (n /m) of clusters rather than the clusters size. With the increase of the n /m ratio, the binding energies of a He atom and a Pu atom to a Hen Vm cluster decrease with the ratio, and the binding energy of a vacancy to a Hen Vm cluster increases. He atoms act as a catalyst for the formation of Hen Vm clusters. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) [source]