Thermodynamics of stacking faults and phase stability in cobalt alloys: A combined computational and experimental study

TL;DR

This study combines computational and experimental methods to analyze how alloying elements affect stacking fault energy and phase stability in cobalt alloys, revealing atomic-scale mechanisms and guiding alloy design.

Contribution

It provides a quantitative, temperature-dependent assessment of alloying effects on stacking fault energy and phase stability in Co alloys, integrating first-principles thermodynamics with microstructural analysis.

Findings

Transition metal solutes' stacking fault energies are mainly governed by atomic misfit volume.

Certain solutes like V, Ni, Fe, Mo, and W lower transformation temperatures by stabilizing the fcc phase.

Higher W content suppresses stacking-fault formation by increasing stacking fault energy at finite temperatures.

Abstract

Stacking fault energy dictates phase stability and deformation behavior in Co alloys and WC-Co cemented carbides, yet a quantitative assessment of alloying effects at finite temperatures remains poorly established. By integrating first-principles thermodynamics with microstructural characterization, we provide a rigorous evaluation of these influences across atomic and macroscopic scales. We show that stacking fault energetics at 0K for transition metal solutes are primarily governed by atomic misfit volume. While 4d and 5d elements follow a consistent linear trend, specific 3d solutes exhibit significant deviations due to non-negligible magnetic contributions. By incorporating phonon, electronic, longitudinal spin-fluctuation, and magnetic free-energy contributions, the model accurately captures the fcc-hcp transformation and quantifies how diverse solutes modulate the phase landscape. We demonstrate that V, Ni, Fe, Mo, and W lower the transformation temperature by stabilizing fcc phase, while Cr and C exhibit the opposite effect, consistent with experimental phase diagrams. Furthermore, microscopic analysis confirms that higher W content dissolved in the Co suppresses stacking-fault formation by elevating the stacking fault energy at finite temperatures. This work clarifies the physical mechanisms by which alloying regulates stacking fault energy and phase stability in Co-based systems, providing guidance for the design of Co-based alloys and WC-Co cemented carbides.