Abstract:Structural properties and thermodynamic properties of amorphous SiO2(a-SiO2) and amorphous SiO2 with an oxygen defect center (a-SiO2-ODC) are investigated by using interatomic pair potentials. Amorphous configurations of SiO2 glass are constructed by quenching using the molecular-dynamics method and subsequent relaxation using the first-principles method. The numerical result demonstrates that the calculated short-range structural parameters coincide well with the previous experimental and theoretical results reported. The thermodynamic properties including specific heat, Debye temperature, vibrational entropy, and so on are analyzed by calculating the phonon density. Furthermore, mechanical properties of both structures are obtained.
(Thermal properties of amorphous solids and glasses: heat capacity, thermal expansion, etc.)
引用本文:
SU Wei, LOU Shu-Qin, YIN Guo-Lu. Theoretical Study of the Structural and Thermodynamic Properties of Amorphous SiO2 and Amorphous SiO2 with an Oxygen Defect Center[J]. 中国物理快报, 2012, 29(6): 66202-066202.
SU Wei, LOU Shu-Qin, YIN Guo-Lu. Theoretical Study of the Structural and Thermodynamic Properties of Amorphous SiO2 and Amorphous SiO2 with an Oxygen Defect Center. Chin. Phys. Lett., 2012, 29(6): 66202-066202.