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Atomistic Study on the Structural Properties of GdFe2-xTx (T=Ti, Al) Compounds

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Abstract:

The structural properties of GdFe2-xTx (T=Ti, Al) and their hydrides are studied by using inter-atomic potentials based on Chens lattice inversion technique. The results show that GdFe2-xAlx crystallizes with the MgZn2 type phase in the range 0.35x0.7. And GdFe2-xTix crystallizes with the MgZn2 type phase has the lowest energy for 0x<0.17 and="" the="" tolerance="" is="" acceptable="" gdfe="" sub="">2-xTix compounds are stabilized in MgZn2 type phase with different Ti atoms content in the range 0.17<x0.6. Moreover, the calculated lattice constants coincide quite well with experimental values. All the results indicate the potentials are valid for studying the structural properties of the intermetallics.

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Periodical:

Advanced Materials Research (Volume 873)

Pages:

95-100

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.873.95

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Online since:

December 2013

Authors:

Ling Ping Xiao*

Keywords:

Computer Simulation, Interatomic Potentials, Rare Earth Compounds, Site Preference

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© 2014 Trans Tech Publications Ltd. All Rights Reserved

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