A First-Principles Computational Framework for Liquid Mineral Systems
B.B. Karki1, D. Bhattarai1, L. Stixrude2
Department of Computer Science, Department of Geology and Geophysics, Louisiana State University, Baton Rouge, LA 70803, U.S.A.
Department of Geological Sciences, University of Michigan, Ann Arbor, MI 48109, U.S.A.
Computer modeling of liquid phase poses
tremendous challenge: It requires a relatively large simulation
size, long simulation time and accurate interatomic
interaction and as such, it produces massive
amounts of data. Recent advances in hardware and software
have made it possible to accurately simulate the liquid
phase. This paper reports the details of methodology
used in the context of liquid simulations and subsequent
analysis of the output data. For illustration purpose,
we consider the results for the liquid phases of
two geophysically relevant materials, namely MgO and
MgSiO3. 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, diffusion, atomic structure and electronic structure
of these liquids are obtained as a function of pressure
and temperature. The three-dimensional and timedependent
data for atomic configuration and electronic
density are analyzed using the recently developed spacetime-
multiresolution and multiple-dataset-visualization
techniques. It is shown that the structural, dynamical and
electronic properties of the liquid phases are highly sensitive
to compression, with no discernible influence of
temperature in most cases.
B. . Karki, D. . Bhattarai and L. . Stixrude, "A first-principles computational framework for liquid mineral systems," Computers, Materials & Continua, vol. 3, no.3, pp. 107–118, 2006.
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