Retardation of o diffusion through polycrystalline pt by be doping

Physical Review B - Condensed Matter and Materials Physics

Volumn 59, Issue 24, 1999, Pages 16047-16052

  Tracy, Clarence ^b   Liu, C ^a  

^a Motorola   (Mexico)

^b MOTOROLA INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0038031255     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.59.16047     Document Type: Article

References (27)

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24. The energy of the O dimer is calculated with the spin polarization turned on in VASP, which leads to the correct magnetic moment of two. The free O atom reference is arbitrarily chosen to be the valence energy of the spin-averaged free O atom within GGA. With the spin-polarized free O atom taken as reference, the calculated binding energy of the (Formula presented) dimer reduces from 4.91 eV to 3.35 eV per O atom. This value is larger than the experimental value of 2.59 eV. Binding energies are generally overestimated in the GGA (Ref. 6), however, differences in binding energy are more reliable. We note here that the (Formula presented) calculations require the harder version of the O pseudopotential (Ref. 7) and a plane-wave cutoff of 396 eV.
25. In principle, it would be enough if the dopant stays dispersed in the bulk Pt matrix and only segregates to the GB’s once the O is there. This requires that the dopant diffuses faster in bulk Pt than O in the GB. For the dopants discussed here that is not the case.
26. Preexisting dislocations in the Pt film could lower the activation energy for through-bulk diffusion. See, e.g., R. G. Hoagland, A. F. Voter, and S.M. Foiles, Scr. Mater. 39, 589 (1998). This is not considered here.
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