Molecular dynamics study of CaSiO3?MgSiO3 glasses under high pressure
作者： Keiji Shimoda , Masayuki Okuno
DOI: 10.1088/0953-8984/18/28/008
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摘要: The pressure-induced structural evolutions of CaSiO3–MgSiO3 glasses have been examined by means molecular dynamics simulation. Our calculations revealed that Si coordination remained unchanged up to 15 GPa, while modifier cations caused significant changes in the short-range order structure. In present study, we conclude main compression mechanisms for are: (1) Si–O–Si angle reduction, (2) increase Ca and Mg cations, (3) compaction medium-range scale. Furthermore, small Qn distribution suggest disproportionation reactions. Similar pressure responses between may imply SiO4 framework units are more than those interstitial Mg.
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