An analytical embedded atom method which can treat bcc transition metal iron has been developed. In this model, a new potential was presented and a modified term has been introduced to fit the negative Cauchy pressure P-C ...

Results of molecular dynamics simulations of the sputtering of Ni(100) by Ar atoms are reported. The solid is described by an embedded atom potential, and the interaction between the projectile and the metal atoms is ...

In this study, we have used London-Eyring-Polanyi-Sato (LEPS) functional form as an interaction potential energy function to simulate H (2H) -> Cu(1 1 1) interaction system The parameters of the LEPS function are determined ...

We have investigated the melting behaviours of disordered and symmetric gold clusters (Au(N), N = 54 - 56) by means of molecular dynamics simulations. We have found that there is no single isolated lowest energy structure ...

wWe have obtained the stable geometrical structures, energetics, melting behaviors and phase changes of Pd-7 clusters by using molecular dynamics and thermal quenching simulations. Cohesion of the clusters is modeled by ...

A quasiclassical and micro-canonical molecular dynamic simulation techniques have been applied for D(2)(v,j) + Ni-surface collision systems. Dissociative adsorptions of a D(2) molecule on the rigid low index (100), (110) ...

The Voter and Chen version of an embedded-atom model, derived by fitting to experimental data of both diatomic molecule and bulk platinum simultaneously, has been applied to study the locally stable structures, energies ...

All the channels of the reaction dynamics of gas-phase H (or D) atoms with D (or H) atoms adsorbed onto a Cu(111) surface have been studied by quasiclassical constant energy molecular dynamics simulations. The surface is ...

In this paper the Density Functional Results of hydrogen bonded boron micro clusters with B3LYP/6-311++G(d,p) level of computations will be presented. Energetics and structural stability with their possible stable geometries ...

Interactions of H atom beams with (D + H)-covered Ni(1 0 0) surfaces are simulated at saturation level of 0.93 monolayer using quasi-classical microcanonical trajectory method. The Ni substrate is treated as a non-rigid ...