A comparative study on pressure-induced structural transformations in a basaltic glass and melt from Ab initio molecular dynamics calculations

Iron and silicon isotope fractionation in silicate melts using first-principles molecular dynamics

“…The results are generally consistent with previous molecular dynamics results performed at high temperature (e.g. Guillot and Sator, 2007a;Bajgain et al, 2015;Ghosh and Karki, 2018;Caracas et al, 2019;Ghosh and Karki, 2020;Feng et al, 2021;Solomatova and Caracas, 2021). The 183-atoms simulation of the basalt_IR displays similar cation-oxygen coordination numbers (difference < 1.8%) and cation-oxygen average bond lengths (difference < 1%) as the 100-atoms simulation (Table 3).…”

“…A comparative study of MD simulation and experimental glasses shows that cation-oxygen distances are slightly larger in glasses than in melts even if the structure properties are very similar (Rossano et al, 2000). Feng et al (2021) exhibited notable structural changes (i.e. density) between the basaltic glass and its molten counterparts, especially at low pressure.…”