PuTMO3 systems crystal structures prediction and stability analysis based on first principles

PuTMO3 systems crystal structures prediction and stability analysis based on first principles

Abstract Based on particle swarm optimization algorithm and first-principle calculations, the most stable structures of 10 different PuTMO3 systems are predicted according to their thermodynamical, mechanical and dynamical properties. The results indicate firstly all selected 50 structures are therm...

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Bibliographic Details
Main Authors: Zexin Jiang, Jintao Wang, Yilin Fang, Tao Wang, Rui Zhou, Wenli Yu, Rusong Li, Ning Gao
Format: Article
Language:English
Published: Nature Portfolio 2025-05-01
Series:Scientific Reports
Subjects:
Plutonium
Structure prediction
Stability analysis
First principles
Online Access:https://doi.org/10.1038/s41598-025-02046-3
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https://doi.org/10.1038/s41598-025-02046-3

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