Space–time multiresolution atomistic visualization of MgO and MgSiO3 liquid data |
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| Authors: | Dipesh Bhattarai Bijaya B Karki and Lars Stixrude |
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| Institution: | (1) Department of Computer Science, Department of Geology and Geophysics, Louisiana State University, Baton Rouge, LA 70803, USA;(2) Department of Geological Sciences, University of Michigan, Ann Arbor, MI 48109, USA |
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| 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 MgSiO3—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. |
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| Keywords: | Scientific visualization First principles molecular dynamics Mantle minerals Silicate liquids Space– time dataset Cluster analysis |
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