Chemical bonding and crystal structure of Zr-based intermetallic high-temperature shape memory alloys


Chem. Met. Alloys 6 (2013) 205-208


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 ZrCuZrNiZrCo 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



Intermetallics / Martensitic phase transformation / Electronic structure / Crystal structure