Theoretical investigation of the 70.5<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si39.svg"><mml:msup><mml:mrow/><mml:mtext>°</mml:mtext></mml:msup></mml:math> mixed dislocations in body-centered cubic transition metals

Romaner, Lorenz; Pradhan, Tapaswani; Холтобина, Анастасия С.; Drautz, Ralf; Mrovec, Matous

doi:10.1016/j.actamat.2021.117154

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Twin Boundary Structures and Energies1

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Cited by 8 publications

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“…For the mixed dislocation, the edge component is dominant with its magnitude 2 √ 2 times that of the screw component. In addition, the mixed dislocation core adopts the atom-centered (AC) structure while the BCC transition metals have the bond-centered (BC) structure in DFT calculations [83]. These differences cannot be fully attributed to the intrinsic difference between Ti and BCC transition metals; the measurements here are based on simulations at 1000 K and DP-Ti could also produce some artefacts as seen in other interatomic potentials.…”

Section: Twin Boundary Structures and Energiesmentioning

confidence: 89%