The reconstruction of bimetals under reaction conditions is critical for precisely controlling
the catalytic performance of bimetallic catalysts. The surface diffusion mechanisms of Cu …

In order to build the phase diagram of Cu-Ag nanoalloys, segregation isotherms for the
different sites of the outer shell of a 405-atom cluster have been obtained by means of Monte …

We present the study of hydrogen atom segregation on screw dislocation in Fe and W
metals by means of rigid lattice Monte Carlo simulations using interaction energies obtained …

Using Monte Carlo simulations on a lattice-gas model within the pseudo-grand-canonical
ensemble, we study the competition between superficial segregation, wetting and a core …

Concentration profiles on the different sites of tungsten screw dislocation are calculated as a
function of the nominal carbon atom concentration, temperature and dislocation density …

The growth of Cu on an Ag (111) surface is studied using scanning tunneling microscopy at
room temperature and for low Cu coverage ranging from 0.02 to 1.5 monolayers. Three …

Uncertainty propagation and sensitivity analysis have been applied to SMA-TB interatomic
potentials that are often used in atomistic simulations to study metals and alloys. Usually, the …

The aim of this paper is to investigate the consequences of finite-size effects on the
thermodynamics of nanoparticle assemblies and isolated particles. We consider a binary …

Using a many-body interatomic potential for the Au-Pd system, we determine a bulk phase
diagram which presents unexpected characteristics for a system with ordering tendency …

Using Monte Carlo simulations on a lattice–gas model, we study the segregation isotherm of
a cluster made of thousands of atoms for a system that tends to phase separate, eg, Cu–Ag …