Monte Carlo Simulation of Surface De-alloying of Au/Ni(110)

TL;DR

This paper uses Monte Carlo simulations based on the BFS model to confirm surface de-alloying in Au/Ni(110), identifying the critical Au coverage and showing how structural phase transitions influence alloying saturation.

Contribution

It introduces a Monte Carlo simulation approach to study surface de-alloying in Au/Ni(110), aligning theoretical results with experimental observations.

Findings

De-alloying occurs at a specific Au coverage consistent with experiments.

Structural phase transitions cause saturation in alloying Au atoms.

Simulation confirms the critical conditions for de-alloying in the system.

Abstract

Based on BFS model and using Monte Carlo simulation we confirms the de-alloying in immiscible Au/Ni(110) system, and the critical Au coverage when de-alloying happens is also consistent with experiments. At the same time our simulation show that the structural phase transition will lead to the saturation of the number of alloying Au atoms.