分子動力学シミュレーションによる高温・高圧下における液体金属の構造の研究 <学位論文要旨>

Structure of Liquid Metals at High Temperatures and High Pressures Studied by Molecular Dynamics Simulations <Summaries of the Doctoral Theses>

Yamane Aki

広島大学大学院総合科学研究科紀要. II, 環境科学研究

Bulletin of the Graduate School of Integrated Arts and Sciences, Hiroshima University. II, Studies in environmental sciences

We have studied the structure of liquid metals at high temperatures and high pressures, i.e., fluid mercury near the critical point and dense liquid/solid sodium at high pressures, by molecular dynamics (MD) simulations. For fl uid mercury near the critical point, using classical MD with Lennard-Jones-type effective pair potential, we have investigated the dependence of the structure on the system size and cut-off distance of the effective pair potential, and found that the static structure depends strongly on the system size and cut-off distance, when the system is close to the critical point. For dense liquid/solid sodium at high pressures, by performing ab initio MD with 3s- and 2p3s-valence-electron models, we have found that the melting curve has a melting point maximum, which depends on the type of valence-electron models used at high pressures. We can say that the effect that can be neglected at ambient conditions, i.e., the effects of long-range interaction of Hg and inner core 2p states of Na, play important roles when the systems approach to the special conditions.

Physics [ 420 ]

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広島大学大学院総合科学研究科

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[ISSN] 1881-7696

[NCID] AA12198658