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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
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.
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- Copyright © Materials Research Society 2011
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