Abstract
Local lattice distortions in a series of body-centered cubic alloys, including refractory high-entropy alloys, are investigated by means of atomic volumes, atomic charges, and atomic stresses defined by the Bader charge analysis based on first-principles calculations. Analyzing the extensive data sets, we find large distributions of these atomic properties for each element in each alloy, indicating a large impact of the varying local chemical environments. We show that these local-environment effects can be well understood and captured already by the first and the second nearest neighbor shells. Based on this insight, we employ linear regression models up to the second nearest neighbor shell to accurately predict these atomic properties. Finally, we find that the elementwise-averaged values of the atomic properties correlate linearly with the averaged valence-electron concentration of the considered alloys.
Highlights
Refractory high-entropy alloys (HEAs), composed mainly of refractory elements from groups 4, 5, and 6 in the Periodic Table, have attracted interest due to their excellent hightemperature mechanical properties [1]
In general refractory HEAs reveal much larger yield strengths and Vickers hardnesses than the constituent elements [4,5,6,7], which is an indication of the extraordinary solid solution strengthening in HEAs
Quantities such as lattice misfit and effective atomic volume play an important role, which implies that local lattice distortions constitute a good descriptor to estimate the magnitude of solid solution strengthening in HEAs
Summary
Refractory high-entropy alloys (HEAs), composed mainly of refractory elements from groups 4, 5, and 6 in the Periodic Table, have attracted interest due to their excellent hightemperature mechanical properties [1]. Approach [13,14,15] In any such development, quantities such as lattice misfit and effective atomic volume play an important role, which implies that local lattice distortions constitute a good descriptor to estimate the magnitude of solid solution strengthening in HEAs. Local lattice distortions in disordered alloys have been analyzed in various ways, e.g., via atomic size mismatch of the different constituents [16]. The concept of atomic-level pressure has been employed to analyze local lattice distortions and solid solution strengthening in HEAs [22,23]. Such concepts have been successfully employed to design new alloys with higher strength than available before [21,23]. Analysis [24,25], and the relation to the local chemical environment is established
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