The shear response of the 3 [1̄ 1 0]-tilt (1̄ 1̄ 5)/(1 1 1) and 9 [1̄ 1 0]-tilt (1 1 5)/(1 1 1) asymmetric tilt grain boundaries (GBs) in fcc metals Cu and Al has been studied by atomistic simulation methods with the embedded atom method interatomic potentials and with a bicrystal model. It is found that the structure of the GBs studied can be well described by the coincidence site lattice (CSL) th...

Quantum-mechanically-driven charge polarization and transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, dynamically-driven structural transformations. Molecular dynamics (MD) simulations of these processes require quantum mechanical (QM) information order to accurately describe their reactive dynamics....

We report melting points and other thermal properties of several semiconducting and metallic elements as they are modelled by different empirical interatomic potential models, including Stillinger-Weber (SW), embedded-atommethod (EAM), Finnis-Sinclair (FS) and modified-embedded-atom-method (MEAM). The state-of-the-art free energy methods are used to determine the melting points of these models ...

Two procedures were developed to fit interatomic potentials of the embeddedatom method (EAM) form and applied to determine a potential which describes crystalline and liquid iron. While both procedures use perfect crystal and crystal defect data, the first procedure also employs the first-principles forces in a model liquid and the second procedure uses experimental liquid structure factor data...

The patterned compositional evolution in thin films of a binary alloy controlled by modulated stress fields is studied by employing Monte Carlo simulations. General features of stress-patterned phase segregation are probed using a binary Lennard-Jones potential in which the lattice misfit between the two components of the alloy is varied systematically. In general, patterning of the microstruct...

The aim of this paper is the development of equilibrium and non-equilibrium extensions of the quasicontinuum (QC) method. We first use variational mean-field theory and the maximum-entropy (max-ent) formalism for deriving approximate probability distribution and partition functions for the system. The resulting probability distribution depends locally on atomic temperatures defined for every at...

We present two interatomic potentials for hydrogen in –iron based on the embedded atom method potentials for iron developed by Mendelev et al. Philos. Mag. 83, 3977 2003 and Ackland et al. J. Phys.: Condens. Matter 16, S2629 2004 . Since these latter potentials are unique among existing iron potentials in their ability to produce the same core structure for screw dislocations as density functio...

Simulation studies are undertaken for the system Ag/Au(100) by means of grand canonical Monte Carlo applied to a large lattice system. The interactions are calculated using the embedded atom model. The formation of adsorbed Ag phases of low dimensionality on Ag(100) is investigated and the influence of surface defects on the shape of the adsorption isotherms is studied. The results of the simul...