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Computational Studies of the NiTi Alloy System: Bulk, Supercell, and Surface Calculations

Published online by Cambridge University Press:  15 March 2011

Amanda C. Stott ,
Phillip B. Abel ,
Christopher DellaCorte ,
Stephen V. Pepper  and
David A. Dixon
Amanda C. Stott
Affiliation:
Department of Chemistry, The University of Alabama, Shelby Hall, Box 870336, Tuscaloosa, AL 35487-0336 NASA Glenn Research Center, Tribology and Mechanical Components Branch, Cleveland, OH 44135
Phillip B. Abel
Affiliation:
NASA Glenn Research Center, Tribology and Mechanical Components Branch, Cleveland, OH 44135
Christopher DellaCorte
Affiliation:
NASA Glenn Research Center, Tribology and Mechanical Components Branch, Cleveland, OH 44135
Stephen V. Pepper
Affiliation:
NASA Glenn Research Center, Tribology and Mechanical Components Branch, Cleveland, OH 44135
David A. Dixon
Affiliation:
Department of Chemistry, The University of Alabama, Shelby Hall, Box 870336, Tuscaloosa, AL 35487-0336
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Abstract

Plane wave ab initio density functional theory (DFT) calculations of the B2 NiTi (100), (110), and (111) surfaces, the B2 and B19´ phases of NiTi, and the supercell structures of NiTi, Ni4Ti3 and Ni3Ti are reported. Electronic energies from the electronic structure calculations are used to assess relative stability of the different surface and supercell geometries.

Keywords

alloychemical compositionsecond phases
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1295: Symposium N – Intermetallic-Based Alloys for Structural and Functional Applications , 2011 , mrsf10-1295-n01-06
Copyright
Copyright © Materials Research Society 2011

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