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The diffusivities in fcc phase of the Al–Cu–Mg system are systematically predicted via first-principles calculations coupled with CALPHAD (CALculation of PHAse Diagram) technique. All the self- and impurity diffusion coefficients of fcc phase in this ternary system, including both stable and meta-stable states, are calculated via first-principles calculations. The enthalpy of vacancy formation and...
Based on three groups of Ni/Ni–9at% Ge diffusion couples, interdiffusion coefficients were determined in the face-centered (fcc_A1) Ni–Ge alloys at 1173, 1273 and 1373K by means of the Boltzmann–Matano method coupled with electronic probe microanalysis (EPMA) technique. On the basis of various critically-reviewed experimental diffusivities as well as the available thermodynamic descriptions, atomic...
Knowledge of thermodynamics and phase diagram is a prerequisite for understanding many scientific and technological disciplines. To establish a reliable thermodynamic database, an integrated approach of key experiments and thermodynamic modeling, supplemented with first-principles calculations, can be utilized. In this paper, first investigations of phase diagram and thermodynamics of technologically...
Various experimentally measured diffusivities of fcc Al–Mg, Cu–Mg and Al–Cu–Mg alloys available in the literature are critically reviewed in the present work. The first-principles calculations coupled with a semi-empirical correlation is employed to derive the temperature dependence of impurity diffusivity for Mg in fcc Cu. Atomic mobilities for the above fcc alloys are then evaluated as a function...
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