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Prediction of Possible Metastable Alloy Phases in an Equilibrium Immiscible Y–Mo System by ab initio Calculation

Published online by Cambridge University Press:  31 January 2011

L. T. Kong ,
J. B. Liu  and
B. X. Liu
L. T. Kong
Affiliation:
Laboratory of Advanced Materials, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, China, andLaboratory of Solid-State Microstructure, Nanjing University, Nanjing 210008, China
J. B. Liu
Affiliation:
Laboratory of Advanced Materials, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, China, andLaboratory of Solid-State Microstructure, Nanjing University, Nanjing 210008, China
B. X. Liu*
Affiliation:
Laboratory of Advanced Materials, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, China, andLaboratory of Solid-State Microstructure, Nanjing University, Nanjing 210008, China
*
a)Address all correspondence to this author at Tsinghua University. e-mail: dmslbx@tsinghua.edu.cn
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Abstract

In the equilibrium immiscible Y–Mo system, the total energies of the possible structures for YMo3 and Y3Mo metastable phases were calculated as a function of their lattice constants, by employing the Vienna ab initio simulation package, and the results suggested that the D019, L12, and L60 structures were three possible metastable states in the system. Experimentally, hcp and fcc YMo3 metastable phases were obtained in the Y–Mo multilayers driven far from equilibrium by ion irradiation. Moreover, the lattice constants determined by diffraction analysis were in agreement with the predicted values.

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Type
Rapid Communications
Information
Journal of Materials Research , Volume 17 , Issue 3 , March 2002 , pp. 528 - 531
Copyright
Copyright © Materials Research Society 2002

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