Abstract
The diffusion behavior of Cr and Re in nickel-based superalloys was explored at an atomic level using the Vienna Ab-inito Simulation Package. To improve the accuracy of the calculation, the PBE+U approach is introduced and relativistic effect is discussed. The relative position and sequence of diffusion between Cr and Re atoms are studied using first-principles calculations. The best relative distance between Cr and Re atoms is a (the lattice constant). Furthermore, there is a sequence of diffusion between Cr and Re atoms. It is easy for a Re atom to diffuse towards a Cr atom, resulting in a small, stable group. However, it is difficult for a Cr atom to diffuse into a region containing a Re atom. Our results were minimally affected by the Coulomb U and relativistic effects. This theoretical study may aid in experimental design.
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