Monte Carlo simulations of surface segregation to discover new hydrogen separation membranes

Surface compositions play a predominant role in the efficiency and lifetime of membranes and catalysts. The surface composition can change during operation due to segregation, thus controlling and predicting the surface composition is essential. Computational modelling can aid in predicting alloy stability, along with designing surface alloys...

Surface segregation in Pd-based ternary alloys: Modelling surface segregation in ternary alloys using Miedema’s model and Monte Carlo Simulations

Surface compositions play a predominant role in the efficiency and lifetime of membranes and catalysts. The surface composition can change during operation due to segregation, thus controlling and predicting the surface composition is essential. Computational modelling can aid in predicting the alloy's stability, along with designing surface...

On the phase stability of CaCu₅-type compounds

We present a hybrid method to inspect the phase stability of compounds having a CaCu₅-type crystal structure. This is done using 2D stability plots using the Miedema parameters that are based on the work function and electron density of the constituent elements. Stable compounds are separated from unstable binary compounds, with a...

Modeling of Surface Segregation for Binary Alloys in Vacuum and Gas Environments: Applied to Pd-alloys

Computational modeling offers the possibility to design alloys in a cheaper and faster way. A model for surface segregation for binary alloys in vacuum and by adsorption and absorption of gases was developed and applied. The proposed model was used in conjunction with the Miedema semi-empirical model for the calculation of enthalpies of solution...