Computational Methods for Determining Martensitic Transformation Characteristics in Binary and Multicomponent Functional Materials
S. Kedrovskyi, Yu. Koval, V. Slepchenko
G. V. Kurdyumov Institute for Metal Physics, NAS of Ukraine, 36 Academician Vernadsky Blvd., UA-03142 Kyiv, Ukraine
Received: 18.02.2021. Download: PDF
The theory of evolutionary algorithms for predicting crystal structures allows to calculate the maximum content of the second alloying component in binary materials, at which martensitic transformation can take place. As calculated, in the alloys of the Zr–Nb system the formation of the martensitic phase is possible up to 20 at.% Nb, while for the Hf–Nb system the maximum concentration of Nb is 35 at.%. A new physical parameter is proposed—the specific doping force, which determines the degree of influence of several alloying elements on the characteristic temperatures of martensitic transformation by estimating their corresponding electron concentration and its features.
Key words: Zr–Nb, Hf–Nb, martensitic transformation, program USPEX.
PACS: 02.70.-c, 61.72.S-, 64.70.kd, 81.30.Kf
Citation: S. Kedrovskyi, Yu. Koval, and V. Slepchenko, Computational Methods for Determining Martensitic Transformation Characteristics in Binary and Multicomponent Functional Materials, Metallofiz. Noveishie Tekhnol., 43, No. 4: 567—573 (2021) (in Ukrainian)