摘要
Structural properties and thermodynamic properties of amorphous SiO_(2)(a-SiO_(2)) and amorphous SiO_(2) with an oxygen defect ceuter (a-SiO_(2)-ODC) are investigated by using interatomic pair potentials.Amorphous configurations of SiO_(2) 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.
作者
苏伟
娄淑琴
尹国路
SU Wei;LOU Shu-Qin;YIN Guo-Lu(School of Electronic and Information Engineering,Beijing Jiaotong University,Beijing 100044)
基金
Supported by the National Natural Science Foundation of China under Grant Nos 60977033 and 61177082
Beijing Natural Science Foundation under Grant No 4122063
the Innovation Foundation of Science and Technology for Excellent Doctoral Candidates of Beijing Jiaotong University under Grant No 2011YJS212.