Temperature Dependence of Elastic Properties for Amorphous SiO2 by Molecular Dynamics Simulation
LIU Bin1,2, WANG Jing-Yang1,3, ZHOU Yan-Chun1, LI Fang-Zhi 1,2
1Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 1100162Graduate School of Chinese Academy of Sciences, Beijing 1000393International Centre for Materials Physics, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016
Temperature Dependence of Elastic Properties for Amorphous SiO2 by Molecular Dynamics Simulation
LIU Bin1,2, WANG Jing-Yang1,3, ZHOU Yan-Chun1, LI Fang-Zhi 1,2
1Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 1100162Graduate School of Chinese Academy of Sciences, Beijing 1000393International Centre for Materials Physics, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016
摘要Large-scale and long-time molecular-dynamics simulations are used to investigate the temperature dependences of elastic properties for amorphous SiO2. The elastic moduli increase in a temperature range up to 1600 K and decrease thereafter. The anomalous behaviour in elasticity is explained by analysing the changes of atomic-scale structure with respect to increment of temperature. The mechanism originates predominantly from distortion of the SiO4 tetrahedra network in low-temperature ranges. At an elevated temperature range, thermal-induced Si--O bond stretching dominates the process and leads to normal temperature dependence of elastic properties.
Abstract：Large-scale and long-time molecular-dynamics simulations are used to investigate the temperature dependences of elastic properties for amorphous SiO2. The elastic moduli increase in a temperature range up to 1600 K and decrease thereafter. The anomalous behaviour in elasticity is explained by analysing the changes of atomic-scale structure with respect to increment of temperature. The mechanism originates predominantly from distortion of the SiO4 tetrahedra network in low-temperature ranges. At an elevated temperature range, thermal-induced Si--O bond stretching dominates the process and leads to normal temperature dependence of elastic properties.
LIU Bin;WANG Jing-Yang;ZHOU Yan-Chun;LI Fang-Zhi;. Temperature Dependence of Elastic Properties for Amorphous SiO2 by Molecular Dynamics Simulation[J]. 中国物理快报, 2008, 25(8): 2747-2750.
LIU Bin, WANG Jing-Yang, ZHOU Yan-Chun, LI Fang-Zhi,. Temperature Dependence of Elastic Properties for Amorphous SiO2 by Molecular Dynamics Simulation. Chin. Phys. Lett., 2008, 25(8): 2747-2750.
2008, Vol. 25 
