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Annealing‐Induced Changes in the Atomic Structure of Amorphous Silica, Germania, and Tantala Using Accelerated Molecular Dynamics
Author(s) -
Prasai Kiran,
Bassiri Riccardo,
Cheng Hai-Ping,
Fejer Martin M.
Publication year - 2021
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.202000519
Subject(s) - annealing (glass) , amorphous solid , molecular dynamics , materials science , chemical physics , population , simulated annealing , molecular physics , statistical physics , crystallography , computational chemistry , chemistry , physics , computer science , algorithm , metallurgy , demography , sociology
The effects of annealing on the atomic structures ofSiO 2 ,GeO 2 , andTa 2 O 5are 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.