Effects of Zr addition on lattice strains and electronic structures of NbTaTiV high-entropy alloy

Chanho Lee; Gian Song; Michael C. Gao; Lizhi Ouyang; Ke An; Saryu J. Fensin; Peter K. Liaw

doi:10.1016/j.msea.2021.142293

Effects of Zr addition on lattice strains and electronic structures of NbTaTiV high-entropy alloy

Chanho Lee, Gian Song, Michael C. Gao, Lizhi Ouyang, Ke An, Saryu J. Fensin, Peter K. Liaw

Materials Engineering

Research output: Contribution to journal › Article › peer-review

20 Scopus citations

Abstract

The room-temperature (RT) deformation behavior for two single-phase body-centered-cubic (BCC) refractory high-entropy alloys (RHEAs), NbTaTiV and NbTaTiVZr, has been comprehensively investigated via in-situ neutron-diffraction experiments. Our work shows that the addition of Zr leads to the transition of mechanical response from ductile to brittle behavior. The results of lattice-strain evolutions obtained from in-situ neutron diffraction for the ductile NbTaTiV RHEA exhibit atypical plastic-deformation behavior, i.e., the reduced plastic-anisotropic deformation, leading to an even distribution of the applied stress amongst the grains with different orientations rather than forming stress concentrations in {200}-oriented grains during plastic-deformation. Density functional theory (DFT) analysis shows that NbTaTiVZr has a lower electron density at the Fermi level, larger lattice distortion, and stronger charge transfer, as compared to NbTaTiV, suggesting higher strength and lower ductility in NbTaTiVZr, which are consistent with the current experimental results.

Original language	English
Article number	142293
Journal	Materials Science and Engineering: A
Volume	831
DOIs	https://doi.org/10.1016/j.msea.2021.142293
State	Published - Jan 13 2022

Funding

The authors very much appreciate the support from the U.S. Army Office Project (W911NF-13-1-0438 and W911NF-19-2-0049) with the program managers, Drs. Michael P. Bakas, David M. Stepp, and Suveen Mathaudhu. Peter K. Liaw also thanks the support from the National Science Foundation (DMR-1611180 and 1809640) with the program directors, Drs. Judith Yang, Gary Shiflet, and Diana Farkas. The theoretical modelling work was carried out to support the US Department of Energy's Fossil Energy Cross-Cutting Technologies Program at the National Energy Technology Laboratory (NETL). Furthermore, the present work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MIST) (N0. 2019R1A4A1026125) and (No.2020R1C1C1005553). The current research used resources at the Spallation Neutron Source, a Department of Energy (DOE) Office of Science User Facility operated by the Oak Ridge National Laboratory. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally-sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). The authors very much appreciate the support from the U.S. Army Office Project (W911NF-13-1-0438 and W911NF-19-2-0049) with the program managers, Drs. Michael P. Bakas, David M. Stepp, and Suveen Mathaudhu. Peter K. Liaw also thanks the support from the National Science Foundation ( DMR-1611180 and 1809640 ) with the program directors, Drs. Judith Yang, Gary Shiflet, and Diana Farkas. The theoretical modelling work was carried out to support the US Department of Energy's Fossil Energy Cross-Cutting Technologies Program at the National Energy Technology Laboratory ( NETL ). Furthermore, the present work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MIST) (N0. 2019R1A4A1026125 ) and (No. 2020R1C1C1005553 ). The current research used resources at the Spallation Neutron Source, a Department of Energy (DOE) Office of Science User Facility operated by the Oak Ridge National Laboratory. This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally-sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ).

Keywords

Deformation behaviors
Ductility
High-entropy alloy
In-situ neutron diffraction
Plasticity

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10.1016/j.msea.2021.142293

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title = "Effects of Zr addition on lattice strains and electronic structures of NbTaTiV high-entropy alloy",

abstract = "The room-temperature (RT) deformation behavior for two single-phase body-centered-cubic (BCC) refractory high-entropy alloys (RHEAs), NbTaTiV and NbTaTiVZr, has been comprehensively investigated via in-situ neutron-diffraction experiments. Our work shows that the addition of Zr leads to the transition of mechanical response from ductile to brittle behavior. The results of lattice-strain evolutions obtained from in-situ neutron diffraction for the ductile NbTaTiV RHEA exhibit atypical plastic-deformation behavior, i.e., the reduced plastic-anisotropic deformation, leading to an even distribution of the applied stress amongst the grains with different orientations rather than forming stress concentrations in \{200\}-oriented grains during plastic-deformation. Density functional theory (DFT) analysis shows that NbTaTiVZr has a lower electron density at the Fermi level, larger lattice distortion, and stronger charge transfer, as compared to NbTaTiV, suggesting higher strength and lower ductility in NbTaTiVZr, which are consistent with the current experimental results.",

keywords = "Deformation behaviors, Ductility, High-entropy alloy, In-situ neutron diffraction, Plasticity",

author = "Chanho Lee and Gian Song and Gao, \{Michael C.\} and Lizhi Ouyang and Ke An and Fensin, \{Saryu J.\} and Liaw, \{Peter K.\}",

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doi = "10.1016/j.msea.2021.142293",

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AU - Lee, Chanho

AU - Song, Gian

AU - Gao, Michael C.

AU - Ouyang, Lizhi

AU - An, Ke

AU - Fensin, Saryu J.

AU - Liaw, Peter K.

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Y1 - 2022/1/13

N2 - The room-temperature (RT) deformation behavior for two single-phase body-centered-cubic (BCC) refractory high-entropy alloys (RHEAs), NbTaTiV and NbTaTiVZr, has been comprehensively investigated via in-situ neutron-diffraction experiments. Our work shows that the addition of Zr leads to the transition of mechanical response from ductile to brittle behavior. The results of lattice-strain evolutions obtained from in-situ neutron diffraction for the ductile NbTaTiV RHEA exhibit atypical plastic-deformation behavior, i.e., the reduced plastic-anisotropic deformation, leading to an even distribution of the applied stress amongst the grains with different orientations rather than forming stress concentrations in {200}-oriented grains during plastic-deformation. Density functional theory (DFT) analysis shows that NbTaTiVZr has a lower electron density at the Fermi level, larger lattice distortion, and stronger charge transfer, as compared to NbTaTiV, suggesting higher strength and lower ductility in NbTaTiVZr, which are consistent with the current experimental results.

AB - The room-temperature (RT) deformation behavior for two single-phase body-centered-cubic (BCC) refractory high-entropy alloys (RHEAs), NbTaTiV and NbTaTiVZr, has been comprehensively investigated via in-situ neutron-diffraction experiments. Our work shows that the addition of Zr leads to the transition of mechanical response from ductile to brittle behavior. The results of lattice-strain evolutions obtained from in-situ neutron diffraction for the ductile NbTaTiV RHEA exhibit atypical plastic-deformation behavior, i.e., the reduced plastic-anisotropic deformation, leading to an even distribution of the applied stress amongst the grains with different orientations rather than forming stress concentrations in {200}-oriented grains during plastic-deformation. Density functional theory (DFT) analysis shows that NbTaTiVZr has a lower electron density at the Fermi level, larger lattice distortion, and stronger charge transfer, as compared to NbTaTiV, suggesting higher strength and lower ductility in NbTaTiVZr, which are consistent with the current experimental results.

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KW - In-situ neutron diffraction

KW - Plasticity

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Effects of Zr addition on lattice strains and electronic structures of NbTaTiV high-entropy alloy

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