Structural and Dynamical Correlations in Stishovite and High Density Silica Glass

作     者：Wei Jin Rajiv K. Kalia Priya Vashishta 

作者机构：Concurrent Computing Laboratory for Materials Simulations Department of Physics & Astronomy and Department of Computer Science Louisiana State University Baton Rouge USA 

出 版 物：《MRS Online Proceedings Library》 

年 卷 期：2020年第293卷第1期

页      面：247-252页

摘      要：Pressure-induced structural transformation from tetrahedral to octahedral coordination and the destruction of intermediate-range order (IRO) are studied in silica glass (a-SiO2) using the molecular-dynamics (MD) method. Changes in the position and height of the first sharp diffraction peak (FSDP) in the static structure factor, bond lengths, coordination numbers, bond-angle distributions, and statistics of rings are investigated as a function of density. Modifications of the vibrational density of states and participation ratio are also discussed.