Annealing-Induced Changes in the Atomic Structure of Amorphous Silica, Germania, and Tantala Using Accelerated Molecular Dynamics

K Prasai and R Bassiri and HP Cheng and MM Fejer, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 258, 2000519 (2021).

DOI: 10.1002/pssb.202000519

The effects of annealing on the atomic structures of SiO2, GeO2, and Ta2O5 are investigated using accelerated molecular dynamics (MD) simulations. Using population annealing with Boltzmann resampling to expedite the MD simulations, it is shown that annealed models demonstrate subtle but statistically significant changes in the structure. Consistent with experiments, the simulations show that effects of annealing on the atomic structures of these amorphous oxides are more pronounced in the medium-range order than in the short-range order.

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