Ab initio Calculation to Predict Possible Non-Equilibrium Solid Phases in an Immiscible Y-Nb System

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概要

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• In the equilibrium immiscible Y-Nb system, the total energies of the possible structures for Y_3Nb and YNb_3 non-equilibrium phases were calculated as a function of their lattice constant(s), under the frame work of the Vienna ab initio simulation package (VASP) and the calculated results predicted the relative stability of the Y_3Nb and YNb_3 phases crystallizing in four possible simple structures, i.e. A15, D0_19, L1_2 and L6_0 structures, respectively. Experimentally, a fee Y_3Nb non-equilibrium phase was indeed obtained by ion beam mixing and its lattice constant determined by diffraction analysis was in agreement with the calculated value.

• 社団法人日本物理学会の論文
• 2002-01-15

著者

• Liu B.x.

  Laboratory Of Advanced Materials Department Of Materials Science And Engineering Tsinghua University

• Kong L.t.

  Laboratory Of Advanced Materials Department Of Materials Science And Engineering Tsinghua University

• Liu J.B.

  Laboratory of Advanced Materials, Department of Materials Science and Engineering, Tsinghua Universi

• Liu J.b.

  Laboratory Of Advanced Materials Department Of Materials Science And Engineering Tsinghua University

関連論文

• Ab initio Calculation to Predict Possible Non-Equilibrium Solid Phases in an Immiscible Y-Nb System

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