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Theoretical study of oxygen insertion and diffusivity in the γ-TiAl L1 0 system

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Academic year: 2021

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Table I. Wyckoff positions and site symmetry extracted from [20]. 1b 1c 2e 2f (0, 0, 1/2) (1/2, 1/2, 0) (0, 1/2, 1/2) (0, 1/2, 0) (1/2, 0, 1/2) (1/2, 0, 0) 2h 4i 4m 4n (1/2, 1/2, -z h ) (0, 1/2, z i ) (x m , 0, 1/2) (x n , 1/2, 0) (1/2, 1/2, z h ) (1/2, 0,
Table II. Insertion energies (E i , in eV), zero-point energies (ZP E, in meV) and enthalpy energies (H f , in eV) of an oxygen atom in different configurations
Figure 3. From top to bottom, pDOS of O in the 2e, 2h, 4i, 4k or 4m sites.
Table III. Calculated values of the Bader charge (B, in e − ) of O, Al and Ti (both in first-nearest neighboring position of oxygen) atoms, the volume of formation (Ω f , in ˚A 3 ), the volume of relaxation (Ω r ) and the elastic dipoles (P ij , in eV)
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