期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 159, 期 -, 页码 73-85出版社
ELSEVIER
DOI: 10.1016/j.commatsci.2018.12.001
关键词
Classical molecular dynamics; Ab initio molecular dynamics; Glass structure; Density functional theory; Parametrization; Liquid structure; Vibrational properties; Boron oxide
资金
- Carl Zeiss foundation through the Carl Zeiss center of inverse design
- Schott AG
- Graduate School of Excellence Materials Science in Mainz (MAINZ)
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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