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We present the results of large-scale NonEquilibrium Molecular Dynamics (NEMD) simulations for Cu/Ag interfaces sliding in the velocity regime 0≤v≤1Km/sec. System sizes of 2.8 × 106 atoms are considered using Embedded Atom Method (EAM) potentials. Single crystals with 010 interfaces sliding along the direction are considered. We discuss the observed velocity weakening in the tangential force at high velocities, and its connection with the observed dislocation structure and nanostructure that are nucleated during dry sliding.

We have performed calculations of Sn deposition on Cu(111) and Cu(100) surfaces. The atomic interactions are described by modified embedded atom method (MEAM) potentials. This is a modification of the embedded atom method (EAM) to include higher moments in the electron density. We find the at low coverages Sn deposited on Cu(111) leads to the formation of a two-dimensional (2D) alloy phase with a p (√3 × √3)-R 30° structure which is stable up to temperatures of 900K. These results are in agreement with ion-scattering experiments of thin films of Sn on Cu(111). For deposition of Sn on Cu(100), a 0.25 monolayer (ML) coverage results in the formation of a stable 2D alloy phase with a p(2 × 2) structure. This result is also in agreement with LEED measurements.

Using Molecular Dynamics, the evolution dynamics of Sn on the (111) and (100) surfaces of Cu have been investigated as a function of coverage and temperature. The interaction potentials are described by modified embedded atom method (MEAM) potentials. The calculated diffusion activation energies of Cu in Sn and Sn in Cu agree reasonably well with experimental values. We find that the structure of the overlayer depends on the morphology of the substrate and remains stable up to temperatures of the order of 70% of the melting temperature of the substrate at which diffusion of Sn into the substrate and Cu atoms onto the overlayer is observed.

The compounds in the binary system Ag2Se-Ag2S are known to undergo a phase transition to a superionic phase at a temperature which varies with concentration. The diffusion mechanism of Ag ions have been studied in a Molecular Dynamics formalism. We have calculated the diffusion coefficient as function of temperature and concentration and have calculated the activation energy for diffusion from the Arrhenius plot of DAg vs temperature. Results obtained for the end points Ag2Se and Ag2S agree with experimental measurements.

We have studied brittle and ductile behavior and their dependence on system size and interaction potentials, using molecular-dynamics (MD) simulations. By carefully embedding a single sharp crack in two- and three-dimensional crystals, and using a variant of the efficient sound-absorbing reservoir of Holian and Ravelo [Phys. Rev. B 51, 11275 (1995)], we have been able to probe both the static and dynamic crack regimes. Our treatment of boundary and initial conditions allows us to elucidate early crack propagation mechanisms under delicate overloading, all the way up to the more extreme dynamic crack-propagation regime, for much longer times than has been possible heretofore (before unwanted boundary effects predominate). For example, we have used graphical display of atomic velocities, forces, and potential energies to expose the presence of localized phonon-like modes near the moving crack tip, just prior to dislocation emission and crack-branching events. We find that our careful MD method is able to reproduce the ZCT brittle-ductile criterion for short-range pair potentials [static lattice Green's function calculations of Zhou, Carlsson, and Thomson, Phys. Rev. Letters 72, 852 (1994)].We report on progress we have made in large-scale 3D simulations in samples that are thick enough to display realistic behavior at the crack tip, including emission of dislocation loops. Such. calculations, using our careful treatment of boundary and initial conditions - especially important in 3D - have the promise of opening up new vistas in fracture research.

We report on Molecular Dynamics (MD) studies of free energy and vibrational entropy differences of the binary system Ag2Se-Ag2S as function of temperature. We have employed the methods of adiabatic switching and temperature integration over a reversible path to obtain the phase diagram. We discuss the nature of the entropy difference in terms of ion mobility and previous MD calculations of diffusion rates in these systems.