Ab Initio Molecular Dynamics Study of Trivalent Rare Earth Rich Borate Glasses: Structural Insights and Formation Mechanisms.

ABSTRACT: In this work, trivalent rare earth (RE)-rich borate glasses (30 La₂O₃-70 B₂O₃, 50 La₂O₃-50 B₂O₃, 60 La₂O₃-40 B₂O₃, and 50 Y₂O₃-50 B₂O₃) were modeled using ab initio molecular dynamics (AIMD) simulations through the melt-quenching route. It was found that the AIMD-derived structures reproduced the experimental structure factors and ¹¹B solid-state nuclear magnetic resonance data. Isolated borate units (monomers, dimers, and trimers) terminated with nonbridging oxygen were found in the structures. Polymer units containing four or more boron atoms were identified with and without three-membered boron rings (3

SUBMITTER: Ohkubo T 

PROVIDER: S-EPMC11613562 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature