Open AccessA first principles investigation on NiTi alloy
Author(s) -
Jian–Xin Zhu,
Yonghua Li,
Meng Fanling,
Changsheng Liu,
Weitao Zheng,
Yuming Wang
Publication year - 2008
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.57.7204
Subject(s) - materials science , nickel titanium , alloy , surface (topology) , surface energy , relaxation (psychology) , lattice constant , lattice (music) , condensed matter physics , shape memory alloy , surface layer , layer (electronics) , composite material , diffraction , optics , geometry , psychology , social psychology , mathematics , physics , acoustics
A first principles plane-wave method is utilized to investigate the bulk properties of the NiTi alloysuch as the lattice parameters, formation energy and cohesive energy and the elastic constant. The results are in good agreement with experimental and other theoretical results.Furthermore,we have studied the geometric and electronic structures of NiTi (100) and(110)surfaces. As to the surface geometry, there are different relaxations in the surface layers. As for the cleaned NiTi(110) surface, outermost surface layer shows a large rippled relaxation in which Ni atoms contract into the bulk by 0.198? and Ti atoms expand to the vacuum by 0.122?. The calculation of the surface electronic structure shows that Ti-terminated surface is more reactive than Ni-terminated surface on (100) surface and the NiTi (110) surface is inert.