Lattice-switch Monte Carlo (LSMC) is a method for evaluating the free energy between two given solid phases. LSMC is a general method, being applicable to a wide range of problems and interatomic potentials. Furthermore it is extremely efficient, ostensibly more efficient than other existing general methods. Here we introduce a package, monteswitch, which can be used to perform LSMC simulations...

One of the major tasks in a Molecular Dynamics (MD) simulation is the selection of adequate potential functions, and if the potentials don’t model the behaviour of the atoms correctly, the results produced from the simulation would be useless. Three popular potentials namely; EmbeddedAtom Potential (EAM), Morse and the Lennand-Jones, were employed to model copper workpiece and diamond tool in n...

We report developments of the kinetic Monte Carlo (KMC) method with improved accuracy and increased versatility for the description of atomic diffusivity on metal surfaces. The on-lattice constraint built into our recently proposed self-learning KMC (SLKMC) (Trushin et al 2005 Phys. Rev. B 72 115401) is released, leaving atoms free to occupy 'off-lattice' positions to accommodate several proces...

The modified embedded-atom method interatomic potentials for pure gold and pure silicon are improved in their melting point and latent heat predictions, by modifying the multi-body screening function and the equation of state function. The fitting of the new parameters requires rapid calculations of melting point and latent heat, which are enabled by efficient free-energy methods. The results p...

Chemical ordering and clustering instabilities in alloys are governed by the Fourier transform of the effective pair interactions, V (k). We make use of a second-order-expansion formalism, based upon embedded-atom-method interatomic potentials, to calculate chemical and elastic contributions to V (k) for monolayer surface alloys on single-crystal substrates. It is demonstrated that the elastic ...

The kinetics of homogeneous nucleation in superheated solid and heterogeneous melting from the open crystal surface are investigated via molecular-dynamics method. The system under consideration is superheated copper in the EAM potential model. The temperature dependence of the lifetime of superheated crystal and the rate of homogeneous nucleation are calculated according to the previously deve...

Parallel computing offers new capabilities for using molecular dynamics (MD) to simulate larger numbers of atoms and longer time scales. In this paper we discuss two methods we have used to implement the embedded atom method (EAM) formalism for molecular dynamics on multiple-instruction/multiple-data (MIMD) parallel computers. The first method (atomdecomposition) is simple and suitable for smal...