# ATOMISTIC STRUCTURE AND THERMODYNAMIC PROPERTIES OF SILOXANE PYROLYZED AMORPHOUS SILICON OXYCARBIDE

> Title: ATOMISTIC STRUCTURE AND THERMODYNAMIC PROPERTIES OF SILOXANE PYROLYZED AMORPHOUS SILICON OXYCARBIDE Page Range: p.91-98 Author(s): Xiaoguang Luo; Bangcheng Ai; Jijun Yu; Wenbo Miao File size: Download the pdf (subscribers only) Buy the pdf (non-subscribers) Journal: Polymers and Polymer Composites Issue Year:...

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Published: 2014-02-01T00:00:00+00:00
Categories: Polymers and Polymer Composites

**Title: ATOMISTIC STRUCTURE AND THERMODYNAMIC PROPERTIES OF SILOXANE PYROLYZED AMORPHOUS SILICON OXYCARBIDE**
 Page Range: p.91-98
 Author(s): Xiaoguang Luo; Bangcheng Ai; Jijun Yu; Wenbo Miao
 File size:
 ![](http://dload.gif) [Download the pdf](http://journals.asp?Page=111&JournalDownload=ON&JournalType=ppc&JournalIssue=ppc22-2&JournalID=102088&JIP=) (subscribers only)
 ![](http://handbuy.gif) Buy the pdf (non-subscribers)
 Journal: Polymers and Polymer Composites
 Issue Year: ppc
 Volume: 22
 Issue No: No. 2

**Abstract**
 Atomistic models of amorphous silicon oxycarbide, a-SiCO with different compositional range between SiO2 and SiC are constructed by rapid quenching. Structural models consisting of 528-568 atoms are fully optimized by molecular mechanics based on ReaxFF force fields. The addition of carbon into SiO2 glass stiffens the network and increases the bulk modulus. For better understanding the thermodynamics properties of a-SiCO, the effect of pressure and temperature on the bulk modulus, heat capacity, Debye temperature and coefficient of thermal expansion are derived by the quasi-harmonic Debye model in virtue of standard thermodynamic relations. 20 Refs.

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