Neural network molecular dynamics study of LiGe2(PO4)3: Investigation of structure

Balyakin, I.A.; Vlasov, M.I.; Pershina, S.V.; Tsymbarenko, D.M.; Rempel, A.A.

Авторы: Balyakin I.A., Vlasov M.I., Pershina S.V., Tsymbarenko D.M., Rempel A.A.
Журнал: Computational Materials Science
Том: 239
Год издания: 2024
Издательство: Elsevier BV
Местоположение издательства: Netherlands
Номер статьи: 112979
DOI: 10.1016/j.commatsci.2024.112979
Аннотация: Machine learning interatomic potential for LiGe(PO) in a form of a set of neural networks (DeePMD-model) was trained on DFT data. DFT simulations in GGA PBE approximation were performed for ordered and disordered LiGe(PO) supercell with 432 atoms which allowed the developed potential to describe crystalline, molten and glassy states. The developed DeePMD-potential was verified using literature and our experimental data demonstrating good agreement with it. Neural network molecular dynamic simulations indicate that P atoms have tetrahedral oxygen environment in both crystalline and glassy state. Coordination environment of Ge atoms is more complex. They have octahedral oxygen environment in crystalline state and mixed environment in glassy state: 4-, 5- and 6-coordinated Ge atoms were found. It was shown by calculation of orientational order parameters that in glassy LiGe(PO) 4-coordinated Ge atoms have tetrahedral oxygen environment, while 6-coordinated Ge atoms have octahedral oxygen environment. Analysis of O-Ge-O angle distribution for 5-coordinated Ge atoms in glassy LiGe(PO) demonstrates that the environment of Ge atoms in this case is represented by various structures: square pyramids, trigonal bipyramids and transitional structures from 5-coordinated Ge atoms to tetrahedrons.
Добавил в систему: Цымбаренко Дмитрий Михайлович

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