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Comparative study of nonequilibrium phase of A3B and AB3 types in the Ni–Mo system by first principles and thermodynamic calculations

Published online by Cambridge University Press:  31 January 2011

J. B. Liu ,
R. F. Zhang  and
B. X. Liu
J. B. Liu
Affiliation:
Advanced Materials Laboratory, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, People's Republic of China Also at Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210008, China
R. F. Zhang
Affiliation:
Advanced Materials Laboratory, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, People's Republic of China Also at Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210008, China
B. X. Liu
Affiliation:
Advanced Materials Laboratory, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, People's Republic of China Also at Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210008, China
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Abstract

In the Ni–Mo system, two possible nonequilibrium states located near Ni3Mo were predicted through calculation of the total energies of eight possible structures of the A3B type as a function of their lattice constant(s) by applying the Vienna ab initio simulation package. Comparatively, Gibbs free energy diagrams were constructed from Miedema's model and, in general, the calculated results were in accordance with the prediction from ab initio calculation. Besides, the prediction of one of the nonequilibrium states was in agreement with the fact that a metastable hexagonal-close-packed Ni3Mo phase was indeed observed in Ni75Mo25 multilayer films upon thermal annealing, and calculated lattice constants matched well with those determined by diffraction analysis in experiments as well.

Type
Articles
Information
Journal of Materials Research , Volume 17 , Issue 10 , October 2002 , pp. 2720 - 2726
Copyright
Copyright © Materials Research Society 2002

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References

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