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Gong, Yilun (author), Grabowski, Blazej (author), Glensk, Albert (author), Körmann, F.H.W. (author), Neugebauer, Jörg (author), Reed, Roger C. (author)Quantum-mechanical calculations are used to determine the temperature dependence of the Gibbs energy of vacancy formation in nickel. Existing data reveal a discrepancy between the high-temperature estimates from experiments and low-temperature approximations from density functional theory. Our finite-temperature calculations - which include...journal article 2018
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Zhang, X. (author), Grabowski, Blazej (author), Körmann, F.H.W. (author), Ruban, Andrei V. (author), Gong, Yilun (author), Reed, Roger C. (author), Hickel, Tilmann (author), Neugebauer, Jörg (author)The temperature-dependent intrinsic stacking fault Gibbs energy is computed based on highly converged density-functional-theory (DFT) calculations for the three prototype face-centered cubic metals Al, Cu, and Ni. All relevant temperature-dependent contributions are considered including electronic, vibrational, magnetic, and explicit...journal article 2018