MOCASSIN: Metropolis and kineticMonte Carlofor solid electrolytes

Abstract

The combination of density functional theory and Monte Carlo simulations is a powerful approach for the atomistic modeling of defect transport in solid electrolytes. The present contribution introduces the MOCASSIN software (Monte Carlo for Solid State Ionics) for kinetic and Metropolis Monte Carlo simulations of crystalline materials. MOCASSIN combines model building, visualization, and simulation, aiming to provide accessible MC for end users. Developed for the investigation of solid electrolytes, MOCASSIN is ideal for screening common variation parameters, such as temperature and doping fraction. The input effort is minimized using space groups for processing symmetry. The graphical interface for model building allows complex model input, including multiple mobile species, multiple migration paths, small polaron hopping, vehicle movements, multiple complex migration mechanisms, and custom interaction clusters. The software is provided free of charge for noncommercial usage.

Theoretical Modeling of Oxide Ion Conductivity in Doped LaSrGa3O7 Melilites

“…For the KMC simulations, the MOCASSIN software was utilized . The interaction model by Schuett et al was further augmented on the basis of static DFT calculations and the cNEB method .…”

“…For the KMC simulations, the MOCASSIN software was utilized. 33 The interaction model by Schuett et al was further augmented on the basis of static DFT calculations and the cNEB method. 7 The simulations were conducted in a 16 × 16 × 16 supercell with a random distribution of cations (>98 304 ions) at temperatures between 700 and 1200 K in 100 K steps.…”

Predicting the Na+ ion transport properties of NaSICON materials using density functional theory and Kinetic Monte Carlo

“…70 KMC simulations were performed in 10 × 10 × 10 cells of Na 1+x M 2 Si x P 3−x O 12 (M = Zr 4+ , Hf 4+ , Sn 4+ ) for the compositional range of 0.2 # x # 2.8 and temperature range of 450 K # T # 700 K using the program MOCASSIN with the null-event algorithm. 109…”

The effect of ionic defect interactions on the hydration of yttrium-doped barium zirconate

“…All MMC simulations were performed with our in-house Monte Carlo software MOCASSIN 31 using the built-in MMC multistage sampling routine. The solver simulates an annealing process for supercells by executing sequential runs at decreasing temperature T, from infinity T N to a lower limit T min .…”

“…S. E. implemented the Monte Carlo system MOCASSIN 31 with the MMC multistage sampling and performed all MMC simulations and data evaluation. F. M. D. performed the DFT calculations and supplied the pair interaction data.…”