Chemical bonding and crystal
structure of Zr-based intermetallic
high-temperature shape memory alloys
Chem.
Met. Alloys 6
(2013) 205-208
https://doi.org/10.30970/cma6.0277
Georgiy Firstov, Yuri Koval, Andrei Timoshevskii,
Sergey Yablonovskii,
Jan Van Humbeeck
The present paper
is dedicated to an analysis
of the influence
of chemical bonding in intermetallics
of the ZrCu–ZrNi–ZrCo
row on the
relative stability of the crystalline
phases competing in the process
of martensitic transformation. Electronic structure analysis has shown that
the amount of bonding Co-Co (Ni-Ni, Cu-Cu) states
in the binary
ZrCo, ZrNi and ZrCu intermetallic
compounds is highest for the B2 phase
in the case
of ZrCo, but for the Cm
phase in the case of
ZrCu, whereas similar values were obtained for
the three low-symmetry model structures in the
case of ZrNi.
These results are compared with
the phase formation in binary
and quasi-binary intermetallics ZrCo-ZrNi-ZrCu as observed by X-ray
powder diffraction.
Integrated Crystal Orbital Hamilton Populations of the Co-Co, Ni-Ni and Cu-Cu bonds in ZrCo, ZrNi
and ZrCu
Keywords
Intermetallics / Martensitic phase transformation / Electronic structure / Crystal structure