First-Principles Study on Si Atom Diffusion Behavior in Ni-Based Superalloys
Yubo Sun,
Zhiping Wang,
Mingrun Du
et al.
Abstract:The Si atom diffusion behavior in Ni-based superalloys was evaluated based on first-principles calculations. Also, the site occupation of Si atoms as the melting point depressant elements in Cr, Mo, and W atom doped γ-Ni and γ′-Ni3Fe supercells was discussed and Si atom diffusion behaviors between both adjacent octahedral interstices were analyzed. Calculation results indicated that formation enthalpy (∆Hf) was decreased, stability was improved by doping alloying elements Cr, Mo, and W in γ-Ni and γ′-Ni3Fe sup… Show more
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