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First‐principles study on the elastic properties and electronic structure of TiNi‐based ternary shape memory alloys
Author(s) -
Tan Changlong,
Cai Wei,
Zhu Jingchuan
Publication year - 2006
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200642289
Subject(s) - ternary operation , materials science , shape memory alloy , diffusionless transformation , thermodynamics , fermi level , plane wave , electronic structure , phase (matter) , condensed matter physics , plane (geometry) , martensite , metallurgy , microstructure , chemistry , mathematics , physics , geometry , optics , organic chemistry , quantum mechanics , computer science , electron , programming language
Abstract The elastic properties and electronic structure of B2 phase TiNi and ternary Ti 50 Ni 43.75 Fe 6.25 , Ti 50 Ni 43.75 Pd 6.25 , Ti 50 Ni 43.75 Cu 6.25 shape memory alloys are studied by the plane‐wave psedudopotential method within the local density approximation. The elastic constants and density of states are obtained for the first time. Our calculations show that the martensitic transformation behavior of these alloys is closely related to their elastic properties. The Ti d DOS at Fermi level is mainly responsible for the B2 phase stability of these alloys. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)