Title
Space-time multiresolution atomistic visualization of MgO and MgSiO3 liquid data
Document Type
Article
Publication Date
12-1-2006
Abstract
First-principles molecular dynamics simulations of complex material systems such as geophysically relevant oxide and silicate liquids produce massive amounts of time-varying three-dimensional data for the atomic configurations. Given the high accuracy of these data, it is desirable to extract as much information hidden in the data as possible. In this paper, we elaborate on our recently proposed scheme to support interactive visualization at space-time multiresolution of the atomistic simulation data. Instead of just focusing on direct rendering of the given data, additional data (containing more quantitative and qualitative information) that usually have to be extracted by some other means are extracted and rendered on the fly. This allows us to gain better insight into the global as well as local spatio-temporal behavior of the data in the context of bonding, radial distribution, atomic coordination, clustering, structural stability and distortion, and diffusion. We illustrate such visualization for the simulation data on the liquid phases of MgO and MgSiO - the two most abundant components of Earth's mantle. Our analysis shows that the structure and dynamics of both liquids change substantially with compression, with no discernible effects of temperature in most cases. © Springer-Verlag 2006. 3
Publication Source (Journal or Book title)
Visual Geosciences
First Page
1
Last Page
11
Recommended Citation
Bhattarai, D., Karki, B., & Stixrude, L. (2006). Space-time multiresolution atomistic visualization of MgO and MgSiO3 liquid data. Visual Geosciences, 11 (1), 1-11. https://doi.org/10.1007/s10069-006-0003-y