Analysis of Short-Range Ordering Effect on Tensile Deformation Behavior of Equiatomic High-Entropy Alloys TiNbZrV, TiNbZrTa and TiNbZrHf Based on Atomistic Simulations
In the study, the combined molecular dynamics and Monte Carlo (MD/MC) simulation was used to investigate the short-range ordering effect on tensile deformation of bicrystals with grain boundaries (GBs) Σ3(1<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display=&q...
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2024-12-01
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| author | Rita I. Babicheva Aleksander S. Semenov Artem A. Izosimov Elena A. Korznikova |
| author_facet | Rita I. Babicheva Aleksander S. Semenov Artem A. Izosimov Elena A. Korznikova |
| author_sort | Rita I. Babicheva |
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| description | In the study, the combined molecular dynamics and Monte Carlo (MD/MC) simulation was used to investigate the short-range ordering effect on tensile deformation of bicrystals with grain boundaries (GBs) Σ3(1<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mover accent="false"><mrow><mn>1</mn></mrow><mo>¯</mo></mover></mrow></semantics></math></inline-formula>2)[110]. Three different equiatomic high-entropy alloys, namely, ZrTiNbV, ZrTiNbTa and ZrTiNbHf, were considered. The tensile loading at 300K was applied in the direction perpendicular to the GBs’ planes. The stress–strain response as well as the structure evolution of the alloys with initial random distribution of atoms were compared with results obtained for the corresponding materials relaxed during the MD/MC procedure. It was revealed that the distribution of atoms in the alloys significantly affects the deformation process. Ordered clusters of Nb atoms are able to suppress the dislocation sliding and twin formation increasing the yield strength of ZrTiNbV. On the contrary, in ZrTiNbTa, the twinning mechanism is dominant in the case of the ordered structure due to the absence of Nb clusters and the presence of areas enriched with Zr atoms, which ease nucleation of dislocations and twins. Since Hf decreases the stability of the body-centered cubic lattice, the main deformation mechanism of ZrTiNbHf is the stress-induced phase transition; however, Nb clusters inside grains of the relaxed alloy slightly delay this process. |
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| publishDate | 2024-12-01 |
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| spelling | doaj-art-1fbd7174fb7e4363b3e671457c3a706e2024-12-27T14:42:07ZengMDPI AGModelling2673-39512024-12-01541853186410.3390/modelling5040096Analysis of Short-Range Ordering Effect on Tensile Deformation Behavior of Equiatomic High-Entropy Alloys TiNbZrV, TiNbZrTa and TiNbZrHf Based on Atomistic SimulationsRita I. Babicheva0Aleksander S. Semenov1Artem A. Izosimov2Elena A. Korznikova3Laboratory for Metals and Alloys under Extreme Impacts, Ufa University of Science and Technology, 450076 Ufa, RussiaPolytechnic Institute (Branch), North-Eastern Federal University, 678170 Mirny, RussiaDepartment of Surgical Dentistry, Bashkir State Medical University, 450008 Ufa, RussiaLaboratory for Metals and Alloys under Extreme Impacts, Ufa University of Science and Technology, 450076 Ufa, RussiaIn the study, the combined molecular dynamics and Monte Carlo (MD/MC) simulation was used to investigate the short-range ordering effect on tensile deformation of bicrystals with grain boundaries (GBs) Σ3(1<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mover accent="false"><mrow><mn>1</mn></mrow><mo>¯</mo></mover></mrow></semantics></math></inline-formula>2)[110]. Three different equiatomic high-entropy alloys, namely, ZrTiNbV, ZrTiNbTa and ZrTiNbHf, were considered. The tensile loading at 300K was applied in the direction perpendicular to the GBs’ planes. The stress–strain response as well as the structure evolution of the alloys with initial random distribution of atoms were compared with results obtained for the corresponding materials relaxed during the MD/MC procedure. It was revealed that the distribution of atoms in the alloys significantly affects the deformation process. Ordered clusters of Nb atoms are able to suppress the dislocation sliding and twin formation increasing the yield strength of ZrTiNbV. On the contrary, in ZrTiNbTa, the twinning mechanism is dominant in the case of the ordered structure due to the absence of Nb clusters and the presence of areas enriched with Zr atoms, which ease nucleation of dislocations and twins. Since Hf decreases the stability of the body-centered cubic lattice, the main deformation mechanism of ZrTiNbHf is the stress-induced phase transition; however, Nb clusters inside grains of the relaxed alloy slightly delay this process.https://www.mdpi.com/2673-3951/5/4/96high-entropy alloyshort-range orderingtensile deformationmolecular dynamicsMonte Carlo simulation |
| spellingShingle | Rita I. Babicheva Aleksander S. Semenov Artem A. Izosimov Elena A. Korznikova Analysis of Short-Range Ordering Effect on Tensile Deformation Behavior of Equiatomic High-Entropy Alloys TiNbZrV, TiNbZrTa and TiNbZrHf Based on Atomistic Simulations Modelling high-entropy alloy short-range ordering tensile deformation molecular dynamics Monte Carlo simulation |
| title | Analysis of Short-Range Ordering Effect on Tensile Deformation Behavior of Equiatomic High-Entropy Alloys TiNbZrV, TiNbZrTa and TiNbZrHf Based on Atomistic Simulations |
| title_full | Analysis of Short-Range Ordering Effect on Tensile Deformation Behavior of Equiatomic High-Entropy Alloys TiNbZrV, TiNbZrTa and TiNbZrHf Based on Atomistic Simulations |
| title_fullStr | Analysis of Short-Range Ordering Effect on Tensile Deformation Behavior of Equiatomic High-Entropy Alloys TiNbZrV, TiNbZrTa and TiNbZrHf Based on Atomistic Simulations |
| title_full_unstemmed | Analysis of Short-Range Ordering Effect on Tensile Deformation Behavior of Equiatomic High-Entropy Alloys TiNbZrV, TiNbZrTa and TiNbZrHf Based on Atomistic Simulations |
| title_short | Analysis of Short-Range Ordering Effect on Tensile Deformation Behavior of Equiatomic High-Entropy Alloys TiNbZrV, TiNbZrTa and TiNbZrHf Based on Atomistic Simulations |
| title_sort | analysis of short range ordering effect on tensile deformation behavior of equiatomic high entropy alloys tinbzrv tinbzrta and tinbzrhf based on atomistic simulations |
| topic | high-entropy alloy short-range ordering tensile deformation molecular dynamics Monte Carlo simulation |
| url | https://www.mdpi.com/2673-3951/5/4/96 |
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