Structure and dynamics of B2O3 melts and glasses: From ab initio to classical molecular dynamics simulations

C Scherer and F Schmid and M Letz and J Horbach, COMPUTATIONAL MATERIALS SCIENCE, 159, 73-85 (2019).

DOI: 10.1016/j.commatsci.2018.12.001

Boron oxide (B2O3) is investigated by a combination of ab initio (DFT- based) molecular dynamics (MD) simulations and classical MD simulations. From the trajectories of the ab initio MD simulation, we derive a three- body interaction potential which is used in classical MD simulations to study various structural and dynamic properties on larger time and length scales than possible in the ab initio simulations. Differences and similarities to the structure and dynamics of other network glass formers such as SiO2 and GeO2 are discussed. Moreover, various properties as obtained from the simulations are compared to those from experiments of B2O3.

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