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    ARTICLE

    A First-Principles Computational Framework for Liquid Mineral Systems

    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 More >

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