A new self-consistent interatomic potential set for structure modeling of monazites and xenotimes with variable compositionстатья

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[1] Ulanova A. S., Marchenko E. I., Eremin N. N. A new self-consistent interatomic potential set for structure modeling of monazites and xenotimes with variable composition // Minerals: Structure, Properties, Methods of Investigation. — Springer Proceedings in Earth and Environmental Sciences. — Springer Nature Switzerland, 2019. A new empirical self-consistent pairwise potential model for rare-earth monazites and xenotimes modeling has been developed. Its transferability and reliability have been demonstrated by testing the potentials toward the prediction of structural, thermodynamical and mechanical properties of all minerals under consideration. The partial ionic charge model with a Morse function is used, and it allows the modeling of different monazite and xenotime-based solid solutions, including those with plutonium impurities. [ DOI ]

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