Stability of Materials pp 295-324 | Cite as

# Classical and First Principles Molecular Dynamics Simulations in Material Science: Application to Structural and Dynamical Properties of Free and Supported Clusters

## Abstract

The increasing availability of powerful computers has an enormous impact on the solution of a large variety of problems in modern physics and chemistry. Molecular Dynamics (MD) is particularly attractive since it provides an atomic-scale description of the dynamics of complex systems. This is achieved by exploiting the equivalence between thermodynamic quantities and time averages of appropriate variables of coordinates and velocities. In the context of material science topics, Molecular Dynamics has now achieved a firmly established role of useful tool which complements experimental findings, predicts behaviors not accessible to experiments and elucidates mechanisms which can only be understood by analyzing the atomic movements. In principle, the level of detail and accuracy of MD is only limited by the reliability of the model employed. This is a crucial issue which necessitates some historical remarks. As it was nicely described in the introductory paper of one of the first international conferences devoted to the applications of molecular dynamics to condensed matter problems [1], MD simulations began as a method aimed at testing statistical mechanics theories. Simple model potentials were employed with the intent of investigating generic static and dynamic properties of monoatomic fluids. The border between statistical mechanics and material science, giving rise to simulations more oriented toward complex systems featuring both fundamental and technological interest, was crossed in the early seventies with simulations of ionic solids and liquids for which the coulombic interaction is largely predominant.

## Keywords

Molecular Dynamics Cohesive Energy Step Edge Early Stage Growth Ground State Structure## Preview

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