In this work, a degenerate diffusion state is identified for common L12 intermetallics in well-
defined five-frequency model (FFM) and anti-site bridge model (ASB). The relative energy …

In this paper, the vacancy formation energy and the migration energy of the alloying atoms in
the aluminum matrix were calculated using the density functional theory of the first principle …

In this work, the composition dependent tracer and interdiffusion coefficient with phase
change in γ/γ′ Ir/Ir 3 Nb superalloy are studied by means of first-principles calculation …

In this paper, we investigated the diffusion migration behavior of single atoms in an
aluminum matrix using a machine-learning (ML)-accelerated first-principles calculation …

The diffusional phase transformations in inhomogeneous multicomponent systems play an
important role in affecting the material properties. Ternary line compounds, which are ternary …

In this paper, the interfacial behavior and the atom diffusion behavior of an Al4Si alloy were
systematically investigated by means of first-principles calculations. The K-points and cutoff …

Abstract Ordered L1 2 γ'Ni 3 Al intermetallics are essential strengthening components to
maintain the high strength of Ni-based superalloys and recently developed high entropy …

Systematic first-principles calculations based on density functional theory have been
performed to determine the self-diffusion mechanism of Zr 3 Al. The formation energies of …

The γ'precipitate coarsening kinetics in additively manufactured Ni-based superalloys needs
to be investigated to predict the microstructure stability at high temperature. Therefore, we …

Ni–Al–V based alloys possess superior creep resistance at higher temperatures because of
the sluggish interdiffusion of constituent elements within the L1 2-Ni 3 (Al, V) matrix. In this …