Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 159, Issue -, Pages 73-85Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2018.12.001
Keywords
Classical molecular dynamics; Ab initio molecular dynamics; Glass structure; Density functional theory; Parametrization; Liquid structure; Vibrational properties; Boron oxide
Categories
Funding
- Carl Zeiss foundation through the Carl Zeiss center of inverse design
- Schott AG
- Graduate School of Excellence Materials Science in Mainz (MAINZ)
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available