Charge transfer effect on local lattice distortion in a HfNbTiZr high entropy alloy
Abstract
We report it is often assumed that atoms are hard spheres in the estimation of local lattice distortion (LLD) in high-entropy alloys (HEAs). However, our study demonstrates that the hard sphere model misses the key effect, charge transfer among atoms with different electronegativities, in the understanding of the severely distorted local structure in the body-centered cubic (BCC) HfNbTiZr HEA. Through the characterization and simulations of the local structure of the HfNbTiZr HEA, we found that the LLD regions in HfNbTiZr have larger average size compared with face-centered cubic (FCC) HEAs, but the magnitude of LLD significantly varies from one atomic site to another because of electron transfer from larger atoms, Hf and Zr, to smaller ones, Nb and Ti. Our finding may form the basis for the design of high performance HEAs through tuning their site-to-site chemical heterogeneity.
- Authors:
-
[1];
[1];
[4];
- Yantai Univ., Shandong (China)
- Guangxi Univ., Nanning (China)
- Argonne National Lab. (ANL), Lemont, IL (United States)
- Yantai Univ., Shandong (China); Central South Univ., Changsha (China)
- Univ. of Tennessee, Knoxville, TN (United States)
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC); Taishan Scholars Program of Shandong Province; National Natural Science Foundation of China (NSFC); National Science Foundation (NSF); US Army Research Office; Coronavirus CARES Act
- OSTI Identifier:
- 1869184
- Grant/Contract Number:
- AC02-06CH11357; tsqn202103052; 52001271; tsqn201909081; DMR-1611180; DMR-1809640; W911NF-13-1-0428; W911NF-19-2-0049
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Scripta Materialia
- Additional Journal Information:
- Journal Volume: 203; Journal ID: ISSN 1359-6462
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; high-entropy alloy; local lattice distortion; charge transfer; atomic pair distribution function; Reverse Monte Carlo simulation; density functional theory
Citation Formats
Meng, Fanchao, Zhang, Wenyan, Zhou, Zhukun, Sheng, Ruixin, Chuang, Andrew C.-P., Wu, Chongchong, Huang, Hailiang, Zhang, Shangzhou, Zhang, Hua, Zhu, Lilong, Jiang, Liang, Liaw, Peter K., Chen, Shuying, and Tong, Yang. Charge transfer effect on local lattice distortion in a HfNbTiZr high entropy alloy. United States: N. p., 2021.
Web. doi:10.1016/j.scriptamat.2021.114104.
Meng, Fanchao, Zhang, Wenyan, Zhou, Zhukun, Sheng, Ruixin, Chuang, Andrew C.-P., Wu, Chongchong, Huang, Hailiang, Zhang, Shangzhou, Zhang, Hua, Zhu, Lilong, Jiang, Liang, Liaw, Peter K., Chen, Shuying, & Tong, Yang. Charge transfer effect on local lattice distortion in a HfNbTiZr high entropy alloy. United States. https://doi.org/10.1016/j.scriptamat.2021.114104
Meng, Fanchao, Zhang, Wenyan, Zhou, Zhukun, Sheng, Ruixin, Chuang, Andrew C.-P., Wu, Chongchong, Huang, Hailiang, Zhang, Shangzhou, Zhang, Hua, Zhu, Lilong, Jiang, Liang, Liaw, Peter K., Chen, Shuying, and Tong, Yang. Tue .
"Charge transfer effect on local lattice distortion in a HfNbTiZr high entropy alloy". United States. https://doi.org/10.1016/j.scriptamat.2021.114104. https://www.osti.gov/servlets/purl/1869184.
@article{osti_1869184,
title = {Charge transfer effect on local lattice distortion in a HfNbTiZr high entropy alloy},
author = {Meng, Fanchao and Zhang, Wenyan and Zhou, Zhukun and Sheng, Ruixin and Chuang, Andrew C.-P. and Wu, Chongchong and Huang, Hailiang and Zhang, Shangzhou and Zhang, Hua and Zhu, Lilong and Jiang, Liang and Liaw, Peter K. and Chen, Shuying and Tong, Yang},
abstractNote = {We report it is often assumed that atoms are hard spheres in the estimation of local lattice distortion (LLD) in high-entropy alloys (HEAs). However, our study demonstrates that the hard sphere model misses the key effect, charge transfer among atoms with different electronegativities, in the understanding of the severely distorted local structure in the body-centered cubic (BCC) HfNbTiZr HEA. Through the characterization and simulations of the local structure of the HfNbTiZr HEA, we found that the LLD regions in HfNbTiZr have larger average size compared with face-centered cubic (FCC) HEAs, but the magnitude of LLD significantly varies from one atomic site to another because of electron transfer from larger atoms, Hf and Zr, to smaller ones, Nb and Ti. Our finding may form the basis for the design of high performance HEAs through tuning their site-to-site chemical heterogeneity.},
doi = {10.1016/j.scriptamat.2021.114104},
journal = {Scripta Materialia},
number = ,
volume = 203,
place = {United States},
year = {Tue Jun 29 00:00:00 EDT 2021},
month = {Tue Jun 29 00:00:00 EDT 2021}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Lattice distortion in a strong and ductile refractory high-entropy alloy
journal, November 2018
- Lee, Chanho; Song, Gian; Gao, Michael C.
- Acta Materialia, Vol. 160
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Recovery, recrystallization, grain growth and phase stability of a family of FCC-structured multi-component equiatomic solid solution alloys
journal, March 2014
- Wu, Z.; Bei, H.; Otto, F.
- Intermetallics, Vol. 46
Lattice‐Distortion‐Enhanced Yield Strength in a Refractory High‐Entropy Alloy
journal, November 2020
- Lee, Chanho; Chou, Yi; Kim, George
- Advanced Materials, Vol. 32, Issue 49
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Microstructural development in equiatomic multicomponent alloys
journal, July 2004
- Cantor, B.; Chang, I. T. H.; Knight, P.
- Materials Science and Engineering: A, Vol. 375-377
Refractory high-entropy alloys
journal, September 2010
- Senkov, O. N.; Wilks, G. B.; Miracle, D. B.
- Intermetallics, Vol. 18, Issue 9
An Approximate Theory of Order in Alloys
journal, March 1950
- Cowley, J. M.
- Physical Review, Vol. 77, Issue 5
Thermal activation mechanisms and Labusch-type strengthening analysis for a family of high-entropy and equiatomic solid-solution alloys
journal, November 2016
- Wu, Zhenggang; Gao, Yanfei; Bei, Hongbin
- Acta Materialia, Vol. 120
Severe local lattice distortion in Zr- and/or Hf-containing refractory multi-principal element alloys
journal, January 2020
- Tong, Yang; Zhao, Shijun; Bei, Hongbin
- Acta Materialia, Vol. 183
Evolution of local lattice distortion under irradiation in medium- and high-entropy alloys
journal, October 2018
- Tong, Y.; Velisa, G.; Zhao, S.
- Materialia, Vol. 2
Role of Static Displacements in Stabilizing Body Centered Cubic High Entropy Alloys
journal, January 2021
- Samolyuk, G. D.; Osetsky, Y. N.; Stocks, G. M.
- Physical Review Letters, Vol. 126, Issue 2
Nanostructured High-Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes
journal, May 2004
- Yeh, J.-W.; Chen, S.-K.; Lin, S.-J.
- Advanced Engineering Materials, Vol. 6, Issue 5, p. 299-303
Multiplicity of dislocation pathways in a refractory multiprincipal element alloy
journal, October 2020
- Wang, Fulin; Balbus, Glenn H.; Xu, Shuozhi
- Science, Vol. 370, Issue 6512
Solid-Solution Phase Formation Rules for Multi-component Alloys
journal, June 2008
- Zhang, Y.; Zhou, Y. J.; Lin, J. P.
- Advanced Engineering Materials, Vol. 10, Issue 6, p. 534-538
PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals
journal, July 2007
- Farrow, C. L.; Juhas, P.; Liu, J. W.
- Journal of Physics: Condensed Matter, Vol. 19, Issue 33
High-entropy alloy: challenges and prospects
journal, July 2016
- Ye, Y. F.; Wang, Q.; Lu, J.
- Materials Today, Vol. 19, Issue 6
Mechanistic origin of high strength in refractory BCC high entropy alloys up to 1900K
journal, January 2020
- Maresca, Francesco; Curtin, William A.
- Acta Materialia, Vol. 182
Outstanding radiation resistance of tungsten-based high-entropy alloys
journal, March 2019
- El-Atwani, O.; Li, N.; Li, M.
- Science Advances, Vol. 5, Issue 3
Special quasirandom structures
journal, July 1990
- Zunger, Alex; Wei, S.-H.; Ferreira, L. G.
- Physical Review Letters, Vol. 65, Issue 3, p. 353-356
A fracture-resistant high-entropy alloy for cryogenic applications
journal, September 2014
- Gludovatz, B.; Hohenwarter, A.; Catoor, D.
- Science, Vol. 345, Issue 6201
Local Atomic Structure of a High-Entropy Alloy: An X-Ray and Neutron Scattering Study
journal, November 2012
- Guo, Wei; Dmowski, Wojciech; Noh, Ji-Yong
- Metallurgical and Materials Transactions A, Vol. 44, Issue 5
Local lattice distortion in NiCoCr, FeCoNiCr and FeCoNiCrMn concentrated alloys investigated by synchrotron X-ray diffraction
journal, October 2018
- Tong, Y.; Jin, K.; Bei, H.
- Materials & Design, Vol. 155