Journal
JOURNAL OF MOLECULAR MODELING
Volume 23, Issue 6, Pages -Publisher
SPRINGER
DOI: 10.1007/s00894-017-3354-4
Keywords
Molecular dynamics; Free carbon; Nanodomain; SiCO
Categories
Funding
- National Natural Science Foundation of China [51675384]
- Public Welfare Science and Technology Project of Wenzhou City [G20160005]
- High Performance Computing System of Wenzhou University
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At high temperature, silicon oxycarbide (SiCO) exhibits excellent mechanical properties and thermal stability. The incorporation of boron in SiCO results in improved performance in creep temperatures. In this work, large-scale molecular dynamics calculations were applied to obtain amorphous SiCO structures containing boron. Phase separation of C-C, B-C and Si-O was achieved for three compositions, and silicon-centered mixed-bond tetrahedrons were reproduced successfully. As the boron content increases, the boron atoms tend to form B-C and B-Si bonds in the voids, which stretches the free carbon network in some instances, causing a increase in C-Cdistance. Young's modulus remains stable at high temperature for the high-carbon case, which indicates that the free carbon network plays a critical role in the structural and thermal stability of SiBCO.
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