Sulphur diffusion in β-NiAl and effect of Pt additive: An ab initio study

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Journal titleJournal of Physics D: Applied Physics
Article number55306
SubjectActivation energy; Calculations; Chemical bonds; Density functional theory; Oxidation resistance; Platinum; Sulfur; Thermal barrier coatings; Apparent activation energy; Associated electronics; Bonding characteristics; Diffusion mechanisms; Electron localization function; Nearest neighbour; Oxidation resistant; Preexponential factor; Diffusion
AbstractDiffusivities of detrimental impurity sulfur (S) in stoichiometric and Pt doped β-NiAl were evaluated using density functional theory calculations. The apparent activation energy and the pre-exponential factor of diffusivity via the next nearest neighbour (NNN) and interstitial jumps were evaluated to identify possible preferred diffusion mechanism(s). By calculating the electron localization function (ELF), the bonding characteristics of S with its surrounding atoms were assessed for the diffusion process. By comparison with the experimental results, the S diffusion through the NNN vacancy-mediated mechanism is found to be favoured. Addition of Pt in β-NiAl was found to significantly reduce the S diffusivity, and an associated electronic effect was explored. The elucidation of the above mechanisms may shed light on the development of new Pt-modified doped β-NiAl bond coats that can extend the life of oxidation resistant and thermal barrier coatings.
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PublisherIOP Publishing
AffiliationNational Research Council Canada (NRC-CNRC); Aerospace
Peer reviewedYes
NPARC number21277452
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Record identifiera1730595-8ff4-4e84-9cc1-70639dc75d34
Record created2016-03-09
Record modified2017-03-23
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