New ACE potentials achieve near-DFT accuracy on screw dislocation Peierls barriers and glide planes for Mo and W, with substantial gains for V, Nb, and Ta, while highlighting that single-humped barriers alone do not guarantee correct glide behavior.
The ductile—brittle transition in body-centred cubic transition metals.Philosophical Magazine7, 177–196 (1962)
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Atomic Cluster Expansion Potentials for Screw Dislocations in BCC Refractory Metals
New ACE potentials achieve near-DFT accuracy on screw dislocation Peierls barriers and glide planes for Mo and W, with substantial gains for V, Nb, and Ta, while highlighting that single-humped barriers alone do not guarantee correct glide behavior.