Effect of group 4 element on mechanical properties in BCC-MEA

Tsuru, Tomohito   ; Lobzenko, I.   ; Han, S.*; Chen, Z.*; Kishida, Kyosuke; Inui, Haruyuki*

In this study, the effect of the constituent elements on the mechanical properties of the ternary BCC medium entropy alloy (MEA) model was investigated by the first-principles calculation. For NbTiZr with different composition as BCC-MEA, we construct an atomic model with random solid solution and short-range ordered (SRO) structure obtained from Monte Carlo analysis. For each of the Random structure and SRO structure, various bulk properties related to the formation of the SRO, mean square atomic displacement (MSAD), elastic properties, stacking defects, twins, etc. are investigated. The formation energy and distribution of dislocation dipoles were evaluated by first-principles calculation of the dislocation structure, and the influence of Group 4 elements was examined.