First-Principles Molecular Dynamics Simulations of Silicate Melts: Structural and Dynamical Properties

Research Article| January 01, 2010 First-Principles Molecular Dynamics Simulations of Silicate Melts: Structural and Dynamical Properties Bijaya B. Karki Bijaya B. Karki Department of Computer Science, Department of Geology and Geophysics Louisiana State University Baton Rouge, Louisiana, 70803 U.S.A., karki@csc.lsu.edu Search for other works by this author on: GSW Google Scholar Author and Article Information Bijaya B. Karki Department of Computer Science, Department of Geology and Geophysics Louisiana State University Baton Rouge, Louisiana, 70803 U.S.A., karki@csc.lsu.edu Publisher: Mineralogical Society of America First Online: 09 Mar 2017 © The Mineralogical Society Of America Reviews in Mineralogy and Geochemistry (2010) 71 (1): 355–389. https://doi.org/10.2138/rmg.2010.71.17 Article history First Online: 09 Mar 2017 Cite View This Citation Add to Citation Manager Share Icon Share Facebook Twitter LinkedIn Email Permissions Search Site Citation Bijaya B. Karki; First-Principles Molecular Dynamics Simulations of Silicate Melts: Structural and Dynamical Properties. Reviews in Mineralogy and Geochemistry 2010;; 71 (1): 355–389. doi: https://doi.org/10.2138/rmg.2010.71.17 Download citation file: Ris (Zotero) Refmanager EasyBib Bookends Mendeley Papers EndNote RefWorks BibTex toolbar search Search Dropdown Menu toolbar search search input Search input auto suggest filter your search All ContentBy SocietyReviews in Mineralogy and Geochemistry Search Advanced Search Abstract The study of silicate melts from first principles is computationally intensive due to the need of relatively large atomic systems and long simulation runs. Recent advances in hardware and software have made it possible to accurately simulate the liquid phase at pressures and temperatures that are geophysically relevant. This paper reports the details of the methodology used in the context of simulations and subsequent analysis of the output data. The simulations are performed using the parallel first-principles molecular dynamics (FPMD) technique within the framework of density functional theory. Various physical properties including the equation of state, thermodynamics, atomic and electronic structures, self-diffusion and viscosity are obtained from simulations. The position time series are visualized to gain insight into underlying physical mechanisms. We review the recent first-principles studies of three liquids along the MgO-SiO2 join including MgSiO3 melt to show that the structural and dynamical properties of these liquids are highly sensitive to pressure and temperature. You do not have access to this content, please speak to your institutional administrator if you feel you should have access.