Atomistic modeling of amorphous silicon carbide using a bond-order potential
Molecular dynamics simulations were performed with a Brenner-type bond-order potential to study the melting of silicon carbide (SiC), the structure of amorphous SiC produced by quenching from the melt, and the evolution of the amorphous state after isochronal annealing at elevated temperatures. The simulations reveal that SiC melts above 3700 K with an enthalpy of fusion of about 0.6 eV/atom. The density of the quenched liquid is about 2820 kg/m3, in excellent agreement with the experimental value for SiC amorphized by neutron irradiation. In addition to the loss of long-range order, the quenched liquid shows short-range disorder as measured by the C homonuclear bond ratio. Upon annealing, there is partial recovery of shortrange order.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 901162
- Report Number(s):
- PNNL-SA-50795; 8208; KC0201020; TRN: US0702522
- Journal Information:
- Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms, 255(1):130-135, Vol. 255, Issue 1
- Country of Publication:
- United States
- Language:
- English
Similar Records
Microstructure and hydrogen dynamics in hydrogenated amorphous silicon carbides
Photoluminescence properties and crystallization of silicon quantum dots in hydrogenated amorphous Si-rich silicon carbide films