Large-scale molecular dynamics modeling of boron-doped amorphous SiCO ceramics

M Zhang and NB Liao and W Xue and P Yang, JOURNAL OF MOLECULAR MODELING, 23, 178 (2017).

DOI: 10.1007/s00894-017-3354-4

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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