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Calculation of thermal expansion of iron-aluminides with transition metal additives

Published online by Cambridge University Press:  11 February 2011

Tatiana Seletskaia ,
Leonid Muratov  and
Bernard R. Cooper
Tatiana Seletskaia
Affiliation:
West Virginia University, Physics Departement, Hodges Hall, PO Box 6315, Morgantown, WV 26506–6315
Leonid Muratov
Affiliation:
West Virginia University, Physics Departement, Hodges Hall, PO Box 6315, Morgantown, WV 26506–6315
Bernard R. Cooper
Affiliation:
West Virginia University, Physics Departement, Hodges Hall, PO Box 6315, Morgantown, WV 26506–6315
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Abstract

The addition of transition metal elements can significantly modify physical properties of intermetalic compounds. We studied the influence of Molybdenum and Vanadium additives on thermal expansion coefficient (CTE) of Fe3Al and FeAl over the wide range of temperatures. The site preference of both transition metals was determined by full-potential LMTO method within the grandcanonical formalism. At low temperatures CTEs were found directly from the FP-LMTO calculations by incorporating them into the Debye model of a solid. The obtained thermal expansion for pure Fe3Al and FeAl is within 10% of its experimentally measured values. At high temperatures we performed Molecular Dynamics (MD) simulations based on our many-body atomistic potentials. The parameters were fitted to reproduce the total energy of a crystal under various types of deformations obtained by FP-LMTO method and were tested with respect to different structures and vacancy formation energies. Our calculations show that addition of V decreases the CTEs of both iron-aluminides, while the addition of Mo makes Fe3Al DO3 structure unstable.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 753: Symposium BB – Defect Properties and Related Phenomena in Intermetallic Alloys , 2002 , BB5.16
Copyright
Copyright © Materials Research Society 2003

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References

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