Simulation of silicate melts under pressure
Recent years have seen a considerable increase in the computational investigation of multicomponent silicate melts using classical and first-principles molecular dynamics methods. Here we present recent first-principles simulations of model basalt and midocean ridge basalt melts using density functional theory and explore their structure, thermodynamics, and transport properties over large ranges of pressure and temperature of mantle and magma ocean relevance. We also attempt to reveal underlying microscopic mechanisms and explain the calculated results in relation with available experimental data. The simulated melt structure evolves continuously on compression showing similar cation-anion coordination trends among different compositions and causing rapid melt densification initially with compression. The calculated self-diffusion, electrical conductivity, and viscosity coefficients strongly depend on pressure and temperature, also showing dynamical anomalies at low pressures. More simulations are expected to continue improving our knowledge about magma-forming silicate melts under pressure.
Publication Source (Journal or Book title)
Magmas Under Pressure: Advances in High-Pressure Experiments on Structure and Properties of Melts
Karki, B., Ghosh, D., & Bajgain, S. (2018). Simulation of silicate melts under pressure. Magmas Under Pressure: Advances in High-Pressure Experiments on Structure and Properties of Melts, 419-453. https://doi.org/10.1016/B978-0-12-811301-1.00016-2