Metastable Phase Formation in the Immiscible Ru-Pd System Studied by Ab Initio Calculation and Ion Mixing(Condensed Matter : Structure, Mechanical and Thermal Properties)

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概要

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• In the equilibrium immiscible Ru-Pd system,the total energies for five possible structures, i.e., A15,D0_9, D0_19, L1_2,and L6_0,with a stoichiometry of RuPd_3 were calculated as a function of lattice constants,based on the Vienna Ab Initio Simulation Package (VASP). The calculation results predicted that the D0_19, L1_2,and L6_0 structures were relatively stable and had similar energies,if the spin polarization effect of the Ru atoms was considered,and that the L1_2 structure was the most stable one,if the spin polarization effect was considered to be depressed by the crystal field. Interestingly,in ion mixing experiments,a metastable crystalline Ru-Pd phase of fcc structure was indeed obtained in the Ru-Pd multilayered films with an overall composition of Ru_20Pd_80 and its lattice constant determined by diffraction analysis also confirmed the relevance of the ab initio calculations.

• 社団法人日本物理学会の論文
• 2002-12-15

著者

• Li X

  Advanced Materials Laboratory Department Of Materials Science And Engineering Tsinghua University

• Li X.y.

  Advanced Materials Laboratory Department Of Materials Science And Engineering Tsinghua University

• GUO H.B.

  Department of Materials Science and Engineering, Tsinghua University

• LI X.Y.

  Department of Materials Science and Engineering, Tsinghua University

• LIU B.X.

  Department of Materials Science and Engineering, Tsinghua University

• Li Xinyu

  Advanced Materials Laboratory Department Of Materials Science And Engineering Tsinghua University

• Liu B.x.

  Department Of Materials Science And Engineering Tsinghua University:also At State Key Lab. Of Solid-

• Guo H.b.

  Department Of Materials Science And Engineering Tsinghua University:also At State Key Lab. Of Solid-

• GUO H.

  Department of Neurology, Beijing Hospital, Ministry of Health, Beijing. Nationwide Research Group on

• Li X.

  Department Of Oral Biology School Of Dental Medicine State University Of New York At Buffalo

• LIU B.

  Department of Chemistry, Hong Kong Baptist University

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