Analysis of short-range ordering effect on shear deformation mechanisms of high-entropy alloys TiNbZrV and TiNbZrHf
https://doi.org/10.25587/2222-5404-2025-22-3-23-36
Abstract
In this work, a comprehensive modeling of the influence of short-range order on the mechanical properties of body-centered cubic high-entropy ZrTiNbV and ZrTiNbHf alloys under shear deformation using a hybrid molecular dynamics (MD) and Monte Carlo (MC) approach has been carried out. High-entropy alloys (HEA) are a new class of materials produced by mixing four or more elements in approximately equal proportions, providing a unique combination of properties and expanding the capabilities of traditional materials science. In recent years, special attention has been paid to the mechanical properties and deformation mechanisms of high-entropy alloys with a bcc lattice, where screw dislocations, interaction with atoms of various elements and the formation of short-range order, which contributes to the strengthening of the material, play a key role. Bicrystalline models with different degrees of atomic ordering resulting from MD/MC relaxation have been constructed, allowing for both chaotic and clustered elemental distributions. A comparative analysis of structural changes, defect evolution and mechanical properties (in particular, yield strength) under shear has been carried out. It was found that in ZrTiNbV alloy the formation of Nb clusters initiates local phase transformations BCC → HCP and reduces yield strength, whereas for ZrTiNbHf the formation of segregations and nanoclusters effectively prevents grain boundary migration and phase transformations, which leads to a significant increase in strength. The results are consistent with the current understanding of the role of near-order in the hardening of high-entropy materials and demonstrate that targeted control of chemical ordering and grain boundary structure can be an effective tool for optimizing the mechanical properties of high-entropy alloys. The work extends fundamental knowledge of plasticity and fracture mechanisms in multicomponent alloys and opens new perspectives for their application under high mechanical loads and aggressive environments.
Keywords
high-entropy alloys,
near-order,
BCC lattice,
HCP lattices ZrTiNbV,
ZrTiNbHf,
molecular dynamic modeling,
Monte Carlo method,
shear deformation,
mechanical properties,
LAMMPS
Supporting agencies: Maria N. Semyonova thanks the Russian Science Foundation, grant No. 24-22-00092, for financial support of the research (conducting the research, creating a draft manuscript).
About the Authors
A. A. Davletbakov
Ufa University of Science and Technology
Russian Federation
Russian Federation
Arslan A. Davletbakov – Engineer of Youth Research Laboratory “Metals and Alloys under Extreme Effects”, Ufa University of Science and Technology.
Ufa
R. I. Babicheva
Ufa University of Science and Technology; Institute of Molecule and Crystal Physics, Ufa Federal Research Center of the Russian Academy of Sciences
Russian Federation
Russian Federation
Rita I. Babicheva – Cand. Sci. (Phys. and Math.), Senior Researcher of Youth Research Laboratory “Metals and Alloys under Extreme Effects”, Ufa University of Science and Technology; Researcher, Institute of Molecule and Crystal Physics of the Ufa Federal Research Center RAS.
Ufa
Researcher ID AAT-6126-2021, Scopus ID 36547494300
M. N. Semyonova
Mirny Polytechnic Institute (branch) of the M.K. Ammosov North-Eastern Federal University
Russian Federation
Russian Federation
Maria N. Semyonova – Cand. Sci. (Phys. and Math.), Associate Professor, Mirny Polytechnic Institute (branch) of the M.K. Ammosov North-Eastern Federal University.
Mirny
Researcher ID AAD-2973-2020, Scopus ID 57204979109
E. A. Korznikova
Ufa University of Science and Technology; Mirny Polytechnic Institute (branch) of the M.K. Ammosov North-Eastern Federal University; Institute for Metals Superplasticity Problems of the Russian Academy of Sciences
Russian Federation
Russian Federation
Elena A. Korznikova – Dr. Sci. (Phys. and Math.), Associate Professor, Head of Youth Research Laboratory “Metals and Alloys under Extreme Effects”, Ufa University of Science and Technology; Professor of Mirny Polytechnic Institute (branch) of the M.K. Ammosov North-Eastern Federal University; Leading Researcher, Institute for Metals Superplasticity Problems of the Russian Academy of Sciences.
Mirny; Ufa
Researcher ID H-7922-2016, Scopus ID 9939896100
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Review
For citations:
Davletbakov A.A., Babicheva R.I., Semyonova M.N., Korznikova E.A. Analysis of short-range ordering effect on shear deformation mechanisms of high-entropy alloys TiNbZrV and TiNbZrHf. Vestnik of North-Eastern Federal University. 2025;22(3):23-36. (In Russ.) https://doi.org/10.25587/2222-5404-2025-22-3-23-36
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