2022
DOI: 10.2477/jccj.2023-0015
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On the Thermodynamic Stability of Alloys: Combination of Neural Network Potential and Wang-Landau Sampling

Abstract: Thermodynamic properties and atomic configuration of PdRu alloy were investigated using Wang-Landau Monte Carlo method in combination with a newly-developed universal neural network potential. by using this new potential, excess energy of PdRu alloy was calculated. It is found that PdRu alloy in FCC lattice is unstable in the full range of alloy composition. This agrees with previous study based on density functional theory. The combined method was able to determine the configurational density of states, from … Show more

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