2023
DOI: 10.2477/jccjie.2022-0013
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Implementation of Wang-Landau Algorithm for Probing Thermodynamic Stable Configuration of Multi-Element Materials and Application to Multinary Alloy Nanoparticles

Abstract: With an increase in an element, the configurational entropy effect stabilizes the multi-element materials. However, the expansion of configuration space and heterogeneous surfaces such as nanoparticles preclude the analytical evaluation of configurational entropy. Then, we implemented the Wang-Landau algorithm, which is one of the Monte-Carlo algorithms, for evaluating the configurational entropy and probing the thermodynamic stable configuration of multi-element materials. The regression equation obtained by … Show more

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“…For each concentration, CO adsorption on 3 NP with randomly generated atomic configurations were used as the train and test for the regression model, and CO adsorption on the computationally determined NP with stable atomic configurations were used as an addition test set (Figure S1). This set of NPs was obtained using supervised learning (SL) method via multiple regression analysis in combination with DFT-based first-principles calculation and multicanonical Monte-Carlo (MCMC) simulation with Wang-Landau sampling as described in ref [7,8]. CO adsorption on the NP was scanned through all possible adsorption sites via the ontop, bridge, 3f hollow and 4f hollow sites.…”
Section: Methodsmentioning
confidence: 99%
“…For each concentration, CO adsorption on 3 NP with randomly generated atomic configurations were used as the train and test for the regression model, and CO adsorption on the computationally determined NP with stable atomic configurations were used as an addition test set (Figure S1). This set of NPs was obtained using supervised learning (SL) method via multiple regression analysis in combination with DFT-based first-principles calculation and multicanonical Monte-Carlo (MCMC) simulation with Wang-Landau sampling as described in ref [7,8]. CO adsorption on the NP was scanned through all possible adsorption sites via the ontop, bridge, 3f hollow and 4f hollow sites.…”
Section: Methodsmentioning
confidence: 99%