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Effect of HCP elements on mechanical properties in BCC medium-entropy; Machine learning potential study

Lobzenko, I.   ; Tsuru, Tomohito   ; Shiihara, Yoshinori*; Mori, Hideki*

High-entropy alloys (HEA) exhibit excellent mechanical properties, which makes them good candidates for structural materials. Works on body-centered cubic (BCC) HEAs show increased ductility if HCP elements are present in the composition. Origins of that effect could be studied in computer experiments, but first-principles modeling is complicated by the essential randomness of HEA atomic structure, which requires large systems. To achieve high accuracy in classical molecular dynamics we apply the technique of machine learning for interatomic potentials development. Current work focuses on the mechanical properties of two medium-entropy alloys (MEA): MoNbTa and ZrNbTa. Interatomic potentials were built for these two alloys using artificial neural networks (we refer to them as ANN potentials). Our study reveals a drastic change in the basic properties of the material when Mo is substituted with HCP element Zr. In particular, the alloy with Zr has decreased bulk modulus and elastic constants. The change in C11 and C12 elastic constants shows that the material comes closer to the elastic instability region. We have also studied the shape of the screw dislocation core in the two MEA. Results show that the non-compact core shape in the ZrNbTa alloy has a larger width.

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