Chemically tailored planar defect phases in the Ta-Fe {\mu}-phase

TL;DR

This study explores the complex defect structures in Ta-Fe μ-phase intermetallics, revealing how composition influences defect types and stability, with implications for material property optimization.

Contribution

It provides a comprehensive analysis of planar defect structures in Ta-Fe μ-phase across compositions, combining electron microscopy and density functional theory to understand defect stabilization.

Findings

Transition from basal twin boundaries to pyramidal twins with increasing Ta content

Laves phase lamellae stabilized by chemical potential effects

Proposed defect landscape illustrating defect interactions across compositions

Abstract

Intermetallics often exhibit complex crystal structures, which give rise to intricate defect structures that critically influence their mechanical and functional properties. Despite studies on individual defect types, a comprehensive understanding of the defect landscape in {\mu}-phases, a class of topologically close-packed phases, remains elusive. In this study, we investigated the planar defect structures in the Ta-Fe {\mu}-phase across a compositional range of 46 to 58 at.% Ta using electron microscopy and density functional theory calculations. Electron backscatter diffraction and high-resolution scanning transmission electron microscopy reveal a transition from basal twin boundaries and planar faults containing C14 TaFe2 Laves phase layers at a low Ta content to pyramidal {1\bar{1}02} twins at a higher Ta content. Density functional theory calculations of defect formation energies confirm a chemical potential-driven stabilisation of Laves phase lamellae. The prevalence of pyramidal twins in Ta-rich {\mu}-phase samples is attributed to the competitive nature of different planar defects during solidification. A defect landscape for {\mu}-phases is proposed, illustrating the interplay between site occupancy, dislocation types and planar faults across the chemical potential space. These findings provide fundamental insights into defect engineering in structurally complex intermetallics and open pathways for optimising material properties through chemical tuning.