title: Modeling of amorphous SiCxO6/5by classical molecular dynamics and first principles calculations.
abstract: Polymer-derived silicon oxycarbide (SiCO) presents excellent performance for high temperature and lithium-ion battery applications. Current experiments have provided some information on nano-structure of SiCO, while it is very challenging for experiments to take further insight into the molecular structure and its relationship with properties of materials. In this work, molecular dynamics (MD) based on empirical potential and first principle calculation were combined to investigate amorphous SiCxO6/5ceramics. The amorphous structures of SiCO containing silicon-centered mix bond tetrahedrons and free carbon were successfully reproduced. The calculated radial distribution, angular distribution and Young's modulus were validated by current experimental data, and more details on molecular structure were discussed. The change in the slope of Young's modulus is related to the glass transition temperature of the material. The proposed modeling approach can be used to predict the properties of SiCO with different compositions.
authors.affiliation: College of Mechanical &Electrical Engineering, Wenzhou University, Wenzhou, 325035, P.R.China.
authors.forename: Ningbo
authors.initials: N
authors.lastname: Liao
authors.affiliation: College of Mechanical &Electrical Engineering, Wenzhou University, Wenzhou, 325035, P.R.China.
authors.forename: Miao
authors.initials: M
authors.lastname: Zhang
authors.affiliation: College of Mechanical &Electrical Engineering, Wenzhou University, Wenzhou, 325035, P.R.China.
authors.forename: Hongming
authors.initials: H
authors.lastname: Zhou
authors.affiliation: College of Mechanical &Electrical Engineering, Wenzhou University, Wenzhou, 325035, P.R.China.
authors.forename: Wei
authors.initials: W
authors.lastname: Xue