Atomistic Structure and Thermodynamic Properties of Siloxane Pyrolyzed Amorphous Silicon Oxycarbide. Issue 2 (February 2014)

• Record Type: Journal Article
• Authors: Luo, Xiaoguang; Ai, Bangcheng; Yu, Jijun; Miao, Wenbo
• Is Part Of: Polymers and polymer composites. Volume 22:Issue 2(2014)
• Page Start: 91
• Page End: 98
• Publication Date: 2014-02
• Subjects: Polymers -- Periodicals; 668.905
• DOI: 10.1177/096739111402200202
• Languages: English
• ISSNs: 0967-3911

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.