Oxidation of nanocrystalline aluminum by variable charge molecular dynamics

Dynamics of Oxidation of Aluminum Nanoclusters using Variable Charge Molecular-Dynamics Simulations on Parallel Computers

Oxidation of aluminum nanoclusters is investigated with a parallel molecular-dynamics approach based on dynamic charge transfer among atoms. Structural and dynamic correlations reveal that significant charge transfer gives rise to large negative pressure in the oxide which dominates the positive pressure due to steric forces. As a result, aluminum moves outward and oxygen moves towards the inte...

Oxidation dynamics of aluminum nanorods

Variable-charge interatomic potentials for molecular-dynamics simulations of TiO2

An interatomic potential model has been developed for molecular-dynamics simulations of TiO2 ~rutile! based on the formalism of Streitz and Mintmire @J. Adhes. Sci. Technol. 8, 853 ~1994!#, in which atomic charges vary dynamically according to the generalized electronegativity equalization principle. The present model potential reproduces the vibrational density of states, the pressure-dependen...

Investigation of Melting by Molecular Dynamics Simulation

The melting of a 64 ion microcrystal of KCI was studied by means of a molecular dynamics computer simulation. We used a central pair interaction with an inverse power law repulsion. The thermodynamics, kinetic and structural properties such as melting temperature, latent heat, mean square displacement, diffusion constant, radial distribution function and bond angle distribution are calculated. ...

Role of atomic charge transfer on sintering of TiO2 nanoparticles: Variable-charge molecular dynamics

The stability of surface structure and space-charge distribution in free TiO2 nanoparticles are investigated for both rutile and anatase phases using a variable-charge interaction potential in which atomic charges vary dynamically depending on their environment. We find the dynamic charge transfer: ~i! enhances atomic diffusion at surfaces of the spherical nanoparticles at high temperatures; an...