B.B. Karki1, D. Bhattarai1, L. Stixrude2
CMC-Computers, Materials & Continua, Vol.3, No.3, pp. 107-118, 2006, DOI:10.3970/cmc.2006.003.107
Abstract 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… More >
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