TY - JOUR

T1 - Neural network molecular dynamics study of LiGe2(PO4)3: Investigation of structure

AU - Balyakin, I.

AU - Vlasov, M.

AU - Pershina, S.

AU - Tsymbarenko, D.

AU - Rempel, A.

PY - 2024

Y1 - 2024

N2 - Machine learning interatomic potential for LiGe2(PO4)3 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 LiGe2(PO4)3 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 LiGe2(PO4)3 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 LiGe2(PO4)3 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. © 2024/

AB - Machine learning interatomic potential for LiGe2(PO4)3 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 LiGe2(PO4)3 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 LiGe2(PO4)3 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 LiGe2(PO4)3 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. © 2024/

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U2 - 10.1016/j.commatsci.2024.112979

DO - 10.1016/j.commatsci.2024.112979

M3 - Article

VL - 239

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

M1 - 112979

ER -