Journal ArticleDOI
Long-range Finnis–Sinclair potentials
Adrian P. Sutton,J. Chen +1 more
TLDR
Finnis-Sinclair potentials were developed for computer simulations in which van der Waals type interactions between well separated atomic clusters are as important as the description of metallic bonding at short range as mentioned in this paper.Abstract:
Finnis–Sinclair potentials are developed for computer simulations in which van der Waals type interactions between well separated atomic clusters are as important as the description of metallic bonding at short range. The potentials always favour f.c.c. and h.c.p. structures over the b.c.c. structure. They display convenient scaling properties for both length and energy, and a number of properties of the perfect crystal may be derived analytically.read more
Citations
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Journal ArticleDOI
Nanoalloys: From Theory to Applications of Alloy Clusters and Nanoparticles
TL;DR: Nanoalloys of Group 11 (Cu, Ag, Au) 865 5.1.5.2.
Journal ArticleDOI
DL_POLY_2.0: A general-purpose parallel molecular dynamics simulation package
TL;DR: DL_POLY_2.0 is a general-purpose parallel molecular dynamics simulation package developed at Daresbury Laboratory and designed to run on a wide range of computers: from single processor workstations to parallel supercomputers.
Journal ArticleDOI
The general utility lattice program (GULP)
Julian D. Gale,Andrew L. Rohl +1 more
TL;DR: The General Utility Lattice Program (GULP) as discussed by the authors has been extended to include the ability to simulate polymers and surfaces, as well as adding many other new features, and the current status of the program is fully documented.
Journal ArticleDOI
Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects
TL;DR: In this paper, a review of the experimental methods for the production of free nanoclusters is presented, along with theoretical and simulation issues, always discussed in close connection with the experimental results.
Journal ArticleDOI
DL_POLY: Application to molecular simulation
TL;DR: DL_POLY as discussed by the authors is a general-purpose molecular dynamics simulation package, which was developed by Daresbury Laboratory in the mid-1990s for the molecular simulation community in the United Kingdom.
References
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Book
Introduction to solid state physics
TL;DR: In this paper, the Hartree-Fock Approximation of many-body techniques and the Electron Gas Polarons and Electron-phonon Interaction are discussed.
Book
Computer Simulation of Liquids
Michael P. Allen,D. J. Tildesley +1 more
TL;DR: In this paper, the gear predictor -corrector is used to calculate forces and torques in a non-equilibrium molecular dynamics simulation using Monte Carlo methods. But it is not suitable for the gear prediction problem.
Book
Single Crystal Elastic Constants and Calculated Aggregate Properties. A Handbook
Gene Simmons,Herbert F. Wang +1 more
TL;DR: In this paper, the authors present data on the elastic properties of single crystals collected from the literature through mid-1970 and the elastic property of isotropic aggregates which are calculated according to the schemes of Voigt and Reuss for all materials, and Hashin and Shtrikman for materials with cubic symmetry.
Journal ArticleDOI
A simple empirical N-body potential for transition metals
M. W. Finnis,J. E. Sinclair +1 more
TL;DR: In this article, a simple form of multi-ion interaction has been constructed for the purpose of atomistic simulation of transition metals, which can account for experimental vacancy-formation energies and does not require an externally applied pressure to balance the Cauchy pressure.
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Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
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