Temperature dependence of surface reconstructions of Au on Pd(110)

TL;DR

This study models how temperature affects surface reconstructions of gold on palladium (110) surfaces, explaining experimental transformations and growth modes using a quasiharmonic approximation with interatomic potentials.

Contribution

It introduces a theoretical framework combining a local Einstein approximation with Sutton-Chen potentials to predict temperature-dependent surface reconstructions.

Findings

Explains experimental surface transformations from (1x1) to (1x2) and (1x3).

Identifies conditions for Stranski-Krastanov growth mode.

Analyzes the model's validity regarding neglecting mixing entropy.

Abstract

Surface reconstructions of Au film on Pd(110) substrate are studied using a local Einstein approximation to quasiharmonic theory with the Sutton-Chen interatomic potential. Temperature dependent surface free energies for different coverages and surface structures are calculated. Experimentally observed transformations from $(1\times1)$ to $(1 \times 2)$ and $(1 \times 3)$ structures can be explained in the framework of this model. Also conditions for Stranski-Krastanov growth mode are found to comply with experiments. The domain of validity of the model neglecting mixing entropy is analyzed.