Open AccessAb initio study of the martensitic transformation of NiTi shape memory alloys
Author(s) -
Chen Gong,
Yig Wang,
Diya Yang
Publication year - 2006
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.55.2877
Subject(s) - nickel titanium , shape memory alloy , materials science , diffusionless transformation , condensed matter physics , martensite , fermi level , ab initio , density functional theory , density of states , deformation (meteorology) , pseudoelasticity , metallurgy , physics , microstructure , quantum mechanics , composite material , electron
In order to systematically understand the mechanism of martensitic transformation of NiTi shape-memory alloy, and to study the effect of temperature and stress on the electronic structure, we have carried out first-principles calculations based on the density-functional theory (DFT). Analysis of density of states shows that martensitic transformation induces the Fermi face to shift and the density of states near the Fermi face to decrease. With the temperature decreasing and deformation increasing,the density of state of B2 phase and the degree of energy band overlaps increasethus the stability decrease.