npj Computational Materials

Table 3 Metastable stacking fault positions and energies before and after in-plane relaxation.

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

		DFT		DP		MEAM
Plane	Relaxation	Position	γ_sf	Position	γ_sf	Position	γ_sf
		(e₁, e₂)	(J/m²)	(e₁, e₂)	(J/m²)	(e₁, e₂)	(J/m²)
Basal	Out-of-plane	0.000, 0.333	0.303	0.000, 0.333	0.243	0.000, 0.333	0.170
	Full	0.000, 0.333	0.303	0.000, 0.333	0.243	0.000, 0.333	0.170
Prism	Out-of-plane	0.500, 0.000	0.237	0.500, 0.000	0.182	0.500, 0.000	0.272
	Full	0.500, 0.000	0.237	0.500, 0.020	0.152	0.500, 0.000	0.272
Pyramidal	Out-of-plane	0.500, 0.000	0.470	0.500, 0.000	0.497	0.500, 0.000	0.441
I narrow	Full	0.500, −0.089^a	0.200^a	0.500, −0.097	0.105	0.500, −0.096	0.208
Pyramidal	Out-of-plane	0.225, 0.450	0.458	0.225, 0.450	0.514	0.225, 0.450	0.466
I wide	Full	0.000, 0.435^a	0.134^a	0.000, 0.429	0.137	0.000, 0.420	0.170
Pyramidal	Out-of-plane	0.400, 0.000	0.434	0.400, 0.000	0.466	0.400, 0.000	0.519
II	Full	0.446, 0.000^a	0.321^a	0.417, 0.000	0.344	0.475, 0.000	0.393

The coordinate system (e₁, e₂) on different planes is shown in Fig. 4. Results in italic font indicate the stacking fault is not stable.
^aref. ³¹.

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