Atomic Stress State Inside fcc and bcc Random Alloys: A First-Principles Approach

Atomic Stress State Inside fcc and bcc Random Alloys: A First-Principles Approach

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The stress state at an atomic level and its governing physics inside a random alloy are essential elements in developing a model for solid solution strengthening in random alloys, which is one of the primary strengthening mechanisms of high-entropy alloys (HEAs).Through first-principles calculation, we investigated the atomic stress in fcc and bcc random alloys that were subsets of CrMnFeCoNi and rab bck-s4 VNbMoTaW HEAs, respectively.The results showed a correlation between the atomic pressure dispersion and the experimental yield stress for the bcc random alloys, as observed in a previous study on fcc alloys.By focusing on the charge transfer and volume change with respect to a bulk crystal, we examined whether the internal stress fields in the fcc and bcc alloys could be interpreted from a unified viewpoint in terms of these physical quantities.

Regression analyses using the random forest method m02q3ll/a apple watch revealed that the charge transfer and volume change simultaneously govern the stress state inside an alloy, albeit with varying degrees of intensity.