| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Theoretical Study of the Structural and Thermodynamic Properties of Amorphous SiO2 and Amorphous SiO2 with an Oxygen Defect Center |
| SU Wei, LOU Shu-Qin**, YIN Guo-Lu |
| School of Electronic and Information Engineering, Beijing Jiaotong University, Beijing 100044 |
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| Cite this article: |
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SU Wei, LOU Shu-Qin, YIN Guo-Lu 2012 Chin. Phys. Lett. 29 066202 |
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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.
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| Keywords:
62.20.-x
63.50.-x
65.60.+a
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Received: 16 September 2011
Published: 31 May 2012
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| PACS: |
62.20.-x
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(Mechanical properties of solids)
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63.50.-x
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(Vibrational states in disordered systems)
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65.60.+a
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(Thermal properties of amorphous solids and glasses: heat capacity, thermal expansion, etc.)
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