Phase Separation in Liquid Li-Na Alloys by an ab initio Molecular-Dynamics Simulation

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概要

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• We laatve carried out an ab initio ttaolectrlar-dynanaics siraatrlation for liqttid Li0.(j)N?tg.3g alloysat fotrr tetaaperattrres above and below the phase-separating tetnperattnre and have investigatedthe strttcttrre and electrouaic states to trnderstand the taaicroscopic trrechanism of' the phase sep-aration. The calctrlated concentration-concentration strtncttrre f?tctors .500(A) shoxv the saunecharacteristic f'eatttres as those observed f'or the zero-?t1loy Li0.(j) Nag.3g by tlae neutron scatteringexperitauent. It is seen frotaa tlae calctrlated electron density' distribtution th?rt, near the phase-separating tetnperattrre, the Li ions tend to axssetaable together in the region xvhere the electrondensity is high. This f'eattrre can be trnderstood based on tlae difl'erence in the pseudopoterntial of Li and Na ions. The relation betxveen flue Tonic configttration and the electron densitydistribtmtion obtatined for the btulk liqtrid Li -Na alloys is sirnilar to that obtained for the Li -Nacltrsters.

• 社団法人日本物理学会の論文
• 1998-08-15

著者

• Kozo Hoshino

  Graduate School Of Integrated Arts And Sciences Hiroshima University

• Hoshino Kozo

  Faculty Of Integrated Arts And Sciences Hiroshima University

• Shimojo Fuyuki

  Faculty of Integrated Arts and Sciences, Hiroshima University

• Shimojo Fuyuki

  Department Of Physics Faculty Of Science Kumamoto University

• Shimojo F

  Hiroshima Univ. Higashi‐hiroshima Jpn

• Shimojo Fuyuki

  Faculty Of Integrated Arts And Sciences Hiroshima University

• Shimojo Fuyuki

  Graduate School Of Science And Technology Kumamoto University

• Hoshino Kozo

  Faculty Of Engineering Niigata University

• Hoshino K

  Japan Atomic Energy Res. Inst. Ibaraki Jpn

• Kawashima H

  Electrotechnical Laboratory Tsukuba

• SENDA Yasuhiro

  Faculty of Integrated Arts and Sciences, Hiroshima University

• Senda Yasuhiro

  Faculty Of Integrated Arts And Sciences Hiroshima University

• Kawashima H

  Japan Atomic Energy Res. Inst. Ibaraki Jpn

• Shimojo Fuyuki

  Faculty Of Entegrated Arts And Sciences Hiroshima University

• 下條 冬樹

  Kumamoto Univ. Kumamoto

• Senda Yasuhiro

  Faculty of Integrated Arts and Sciences,Hiroshima University

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