Fig. 3: The generalised stacking fault energy (γ-lines) on several planes in HCP Ti. | npj Computational Materials

Fig. 3: The generalised stacking fault energy (γ-lines) on several planes in HCP Ti.

From: Specialising neural network potentials for accurate properties and application to the mechanical response of titanium

Fig. 3

Figures show the data for the (a) basal, (b) prism, (c) pyramidal I narrow, (d) pyramidal I wide, and (e) pyramidal II planes calculated using DFT, the DP model, and an MEAM potential6. The stable and unstable stacking fault energies are labeled as γsf and γusf. The configurations in the dashed black box and at zero slip (origin) are included in the training sets. All configurations on the pyramidal I narrow γ-line (c) are included in the training dataset and no configurations on the pyramidal I wide γ-line (d) are included in the training. The black arrows in the schematics show the slip directions and planes of each γ-line.

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