A cluster expansion model for predicting activation barrier of atomic processes

Parallel kinetic Monte Carlo simulation framework incorporating accurate models of adsorbate lateral interactions

“…[38][39][40][41][42][43][44][45] Moreover, CEs have been employed to investigate adsorption/desorption dynamics [46][47][48] and the diffusion of adatoms on metal systems. 49,50 Only recently however, have cluster expansion Hamiltonians been applied for the estimation of catalytic rates. 51 In an elegant study, Schneider and co-workers investigated the kinetics of NO oxidation on Pt(111) by means of equilibrium Monte Carlo (MC) calculations and appropriate averaging of the microscopic kinetic rates over the lattice.…”

Generalized nano-thermodynamic model for capturing size-dependent surface segregation in multi-metal alloy nanoparticles

“…One can employ the tables to predict segregation more realistically in single or a collection of NPs with a broad size distribution for static and dynamical property measurement. [37][38][39][40][41] Extension of the main concepts to experiments could signicantly reduce the need to expensive characterization. From our investigations we also conclude that compositions are sensitive to size for NPs between 2-6 nm and comparatively less sensitive beyond 6 nm.…”

Predicting activation energies for vacancy-mediated diffusion in alloys using a transition-state cluster expansion

“…The cluster expansion has become a valuable tool for studying atomic order and structure-property relationships in alloys [43][44][45][46][47][48][49][50][51][52][53][54][55][56][57][58], but it is rarely used to model diffusion [33,59]. In 2001, Van der Ven and Ceder et al demonstrated how cluster expansions could be used to predict activation energies in bulk LixCoO2 by constructing two cluster expansions: a global cluster expansion of the local minima on the potential energy surface, and a local cluster expansion around the hopping atom that calculated a "kinetically resolved activation barrier" [33].…”