Core structure of dislocations in ordered ferromagnetic FeCo

Abstract

We elucidated the core structure of screw dislocations in ordered B2 FeCo using a recent magnetic bond-order potential (BOP) [Egorov et al., Phys. Rev. Mater. 7, 044403 (2023)]. We corroborated that dislocations in B2 FeCo exist in pairs separated by antiphase boundaries. The equilibrium separation is about 50 A, which demands large-scale atomistic simulations - inaccessible for density functional theory but attainable with BOP. We performed atomistic simulations of these separated dislocations with BOP and predicted that they reside in degenerate core structures. Also, dislocations induce changes in the local electronic structure and magnetic moments.

References in corpus (14)

• Robust Structural Identification via Polyhedral Template Matching
• Machine-learning interatomic potentials for materials science
• Achieving DFT accuracy with a machine-learning interatomic potential: thermomechanics and defects in bcc ferromagnetic iron
• Ab Initio Study of Screw Dislocations in Mo and Ta: A new picture of plasticity in bcc transition metals
• Dislocation Core Energies and Core Fields from First Principles
• Atomic cluster expansion of scalar, vectorial and tensorial properties and including magnetism and charge transfer
• The influence of transition metal solutes on dislocation core structure and values of Peierls stress and barrier in tungsten
• Efficiency, Accuracy, and Transferability of Machine Learning Potentials: Application to Dislocations and Cracks in Iron
• Development of a physically-informed neural network interatomic potential for tantalum
• BOPfox program for tight-binding and analytic bond-order potential calculations
• Impact of magnetism on screw dislocations in body-centered cubic chromium
• Classical and Machine Learning Interatomic Potentials for BCC Vanadium
• Magnetic bond-order potential for iron-cobalt alloys
• Phase transitions in titanium with an analytic bond-order potential