Molecular Dynamics

This paper bridges Molecular Dynamics and Transition State Theory by applying a dynamical corrections formalism to surface diffusion, identifying a low-temperature bounce-back mechanism causing non-Arrhenius behavior.

This seminal 1994 handbook chapter serves as a definitive user guide for the Embedded-Atom Method (EAM). It details the theoretical derivation from density-functional theory, synthesizes related methods like the Glue Model, and provides a complete tutorial on fitting potentials, illustrated with a specific implementation for the Ni-Al-B system.

This seminal 1993 review systematizes the Embedded-Atom Method (EAM) as a robust semi-empirical approach for metallic systems. It synthesizes theory, applications, and connections to related methods while addressing the limitations of pair potentials.

Imbihl et al. establish the first detailed microscopic model for CO oxidation oscillations on Pt(100), identifying the adsorbate-induced hex to 1x1 phase transition as the driving force. The study combines linear stability analysis with numerical reaction-diffusion simulations.

A molecular dynamics investigation using EAM and many-body potentials to elucidate atomic exchange mechanisms on Iridium surfaces, verifying Field Ion Microscope observations.

This paper presents a 4-variable kinetic model coupling surface reaction dynamics with structural phase transitions to reproduce complex oscillatory behavior on Pt(110).

This study provides the first direct experimental proof that rate oscillations in catalytic CO oxidation on supported Pt are driven by a periodic oxidation and reduction of the catalyst surface. By monitoring Bragg peak intensities in situ, the authors confirm the ‘oxide model’ over competing reconstruction or carbon models.

Proposes the Hyperbolic Algorithm for Euclidean field theory simulations. By adding a second-order fictitious time derivative to the Langevin equation, the method reduces systematic errors from O(ε) down to O(ε²).

This foundational work proposes the Stillinger-Weber potential, a 3-body interaction model that successfully stabilizes the diamond crystal structure of silicon and reproduces its liquid properties, overcoming the limitations of standard pair potentials.

This paper validates the homogeneous Evans method for calculating thermal conductivity against experimental Argon data. It demonstrates broad agreement across the phase diagram but identifies significant non-monotonic behavior and enhanced long-time tails near the critical point.

This seminal work validated the use of classical Molecular Dynamics for simulating liquids, revealing the ‘cage effect’ in velocity autocorrelation and establishing the standard predictor-corrector integration algorithms for N-body problems.

This molecular dynamics study reveals that adatom dimers on fcc(111) surfaces exhibit simultaneous multiple jumps at intermediate temperatures, migrating with mobility comparable to single adatoms.