Zirconium alloys have widespread applications in nuclear
energy,
with Zr-2.5Nb commonly being used as pressure tube material in reactors.
Their microstructure encompasses intermetallic nanoprecipitates (NPs)
and solutes that significantly impact their behavior in corrosive
environments and irradiation. Hence, we analyze the crystal structure
of Zr((Zr,) Nb,Fe)2 NPs using transmission electron microscopy
(TEM), electronic density functional theory (DFT) calculations, and
finite element analysis (FEA). Our findings unveil a mixed c14 and
c15 Laves phase structure within the NPs and provide an explanation
through the syncroshear mechanism. Through thermodynamic analysis,
we evaluate the electronic, vibrational, and strain contributions
to the free energy of the NPs. Our results indicate that the c15 structure
is energetically favored at temperatures below 600 K, while the c14
structure prevails at higher temperatures. We provide an explanation
for the observed coexistence of these structures in the NPs based
on two key insights: (1) During annealing at high temperatures, the
energetically favorable c14 NPs form, and (2) as the alloy cools,
a partial phase transition to the c15 structure occurs, constrained
by kinetic limitations. Furthermore, our study reveals that the NP/α-Zr
interface is likely to be incoherent due to the considerable stresses
involved. This finding is consistent with high-resolution transmission
electron microscopy (HRTEM) micrographs, which demonstrate the presence
of an incoherent interface.