Electronic structure and atomic level complexity in Al0.5TiZrPdCuNi high-entropy alloy in glass phase
Abstract
We present that high entropy alloys (HEAs), or concentrated solid solution alloys, are chemically complex metallic solid solutions in which five or more elements occupy the same crystallographic lattice sites with nearly equal compositions. The high degree of chemical disorder gives rise to considerable local lattice distortions, atomic-level stresses, and complex electronic structure, resulting in interesting properties. We calculated the electronic structure and the atomic-level stresses of AlxTiyZryPdyCuyNiy, x = 0.5, y = 1 (Al0.5TiZrPdCuNi) HEA in the glassy phase using the density functional theory (DFT) approach. We also briefly discuss the electronic structure in its crystalline phase. Whereas it has been reported recently that the crystalline phase of this HEA is obtained as a metastable phase during the crystallization of a glassy phase, the crystalline phase was found to be unstable at T = 0 in the DFT calculation. For this reason, we focus mainly on the glassy phase in this work. Lastly, the importance of charge transfer among elements on the atomic-level pressure and the role for atomic-level stresses to characterize the electronic and structural heterogeneity are discussed.
- Authors:
-
[1];
[4];
[5]
- Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- National Univ. of Mongolia, Ulaanbaatar (Mongolia)
- Univ. of North Carolina, Asheville, NC (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
- OSTI Identifier:
- 1561679
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Applied Physics
- Additional Journal Information:
- Journal Volume: 126; Journal Issue: 9; Journal ID: ISSN 0021-8979
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Odbadrakh, Khorgolkhuu, Enkhtor, L., Amartaivan, Ts., Nicholson, D. M., Stocks, George M., and Egami, Takeshi. Electronic structure and atomic level complexity in Al0.5TiZrPdCuNi high-entropy alloy in glass phase. United States: N. p., 2019.
Web. doi:10.1063/1.5110519.
Odbadrakh, Khorgolkhuu, Enkhtor, L., Amartaivan, Ts., Nicholson, D. M., Stocks, George M., & Egami, Takeshi. Electronic structure and atomic level complexity in Al0.5TiZrPdCuNi high-entropy alloy in glass phase. United States. https://doi.org/10.1063/1.5110519
Odbadrakh, Khorgolkhuu, Enkhtor, L., Amartaivan, Ts., Nicholson, D. M., Stocks, George M., and Egami, Takeshi. Tue .
"Electronic structure and atomic level complexity in Al0.5TiZrPdCuNi high-entropy alloy in glass phase". United States. https://doi.org/10.1063/1.5110519. https://www.osti.gov/servlets/purl/1561679.
@article{osti_1561679,
title = {Electronic structure and atomic level complexity in Al0.5TiZrPdCuNi high-entropy alloy in glass phase},
author = {Odbadrakh, Khorgolkhuu and Enkhtor, L. and Amartaivan, Ts. and Nicholson, D. M. and Stocks, George M. and Egami, Takeshi},
abstractNote = {We present that high entropy alloys (HEAs), or concentrated solid solution alloys, are chemically complex metallic solid solutions in which five or more elements occupy the same crystallographic lattice sites with nearly equal compositions. The high degree of chemical disorder gives rise to considerable local lattice distortions, atomic-level stresses, and complex electronic structure, resulting in interesting properties. We calculated the electronic structure and the atomic-level stresses of AlxTiyZryPdyCuyNiy, x = 0.5, y = 1 (Al0.5TiZrPdCuNi) HEA in the glassy phase using the density functional theory (DFT) approach. We also briefly discuss the electronic structure in its crystalline phase. Whereas it has been reported recently that the crystalline phase of this HEA is obtained as a metastable phase during the crystallization of a glassy phase, the crystalline phase was found to be unstable at T = 0 in the DFT calculation. For this reason, we focus mainly on the glassy phase in this work. Lastly, the importance of charge transfer among elements on the atomic-level pressure and the role for atomic-level stresses to characterize the electronic and structural heterogeneity are discussed.},
doi = {10.1063/1.5110519},
journal = {Journal of Applied Physics},
number = 9,
volume = 126,
place = {United States},
year = {2019},
month = {9}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 4 works
Citation information provided by
Web of Science
Web of Science
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:
Glass formability and the Al–Au system
journal, February 2012
- Egami, Takeshi; Ojha, Madhusudan; Nicholson, Donald M.
- Philosophical Magazine, Vol. 92, Issue 6
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
Engineering atomic-level complexity in high-entropy and complex concentrated alloys
journal, May 2019
- Oh, Hyun Seok; Kim, Sang Jun; Odbadrakh, Khorgolkhuu
- Nature Communications, Vol. 10, Issue 1
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Enhancing radiation tolerance by controlling defect mobility and migration pathways in multicomponent single-phase alloys
journal, December 2016
- Lu, Chenyang; Niu, Liangliang; Chen, Nanjun
- Nature Communications, Vol. 7, Issue 1
Stationary nature of the density-functional free energy: Application to accelerated multiple-scattering calculations
journal, November 1994
- Nicholson, D. M. C.; Stocks, G. M.; Wang, Y.
- Physical Review B, Vol. 50, Issue 19
Atomic size effect on the formability of metallic glasses
journal, April 1984
- Egami, T.; Waseda, Y.
- Journal of Non-Crystalline Solids, Vol. 64, Issue 1-2
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
Effect of the atomic size distribution on glass forming ability of amorphous metallic alloys
journal, October 2001
- Senkov, O. N.; Miracle, D. B.
- Materials Research Bulletin, Vol. 36, Issue 12
Al<sub>0.5</sub>TiZrPdCuNi High-Entropy (H-E) Alloy Developed through Ti<sub>20</sub>Zr<sub>20</sub>Pd<sub>20</sub>Cu<sub>20</sub>Ni<sub>20</sub> H-E Glassy Alloy Comprising Inter-Transition Metals
journal, January 2013
- Takeuchi, Akira; Wang, Junqiang; Chen, Na
- MATERIALS TRANSACTIONS, Vol. 54, Issue 5
The influences of temperature and microstructure on the tensile properties of a CoCrFeMnNi high-entropy alloy
journal, September 2013
- Otto, F.; Dlouhý, A.; Somsen, Ch.
- Acta Materialia, Vol. 61, Issue 15
Criteria for Predicting the Formation of Single-Phase High-Entropy Alloys
journal, March 2015
- Troparevsky, M. Claudia; Morris, James R.; Kent, Paul R. C.
- Physical Review X, Vol. 5, Issue 1
Designing the composition and heat treatment of magnetic amorphous alloys
journal, May 1981
- Masumoto, T.; Egami, T.
- Materials Science and Engineering, Vol. 48, Issue 2
Energy density in density functional theory: Application to crystalline defects and surfaces
journal, March 2011
- Yu, Min; Trinkle, Dallas R.; Martin, Richard M.
- Physical Review B, Vol. 83, Issue 11
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
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
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
A critical review of high entropy alloys and related concepts
journal, January 2017
- Miracle, D. B.; Senkov, O. N.
- Acta Materialia, Vol. 122
Atomic level stresses
journal, August 2011
- Egami, T.
- Progress in Materials Science, Vol. 56, Issue 6
Phase stability in high entropy alloys: Formation of solid-solution phase or amorphous phase
journal, December 2011
- Guo, Sheng; Liu, C. T.
- Progress in Natural Science: Materials International, Vol. 21, Issue 6
In-situ TEM observation of structural changes in nano-crystalline CoCrCuFeNi multicomponent high-entropy alloy (HEA) under fast electron irradiation by high voltage electron microscopy (HVEM)
journal, April 2015
- Nagase, Takeshi; Rack, Philip D.; Noh, Joo Hyon
- Intermetallics, Vol. 59
Local Electronic Effects and Irradiation Resistance in High-Entropy Alloys
journal, August 2015
- Egami, T.; Ojha, M.; Khorgolkhuu, O.
- JOM, Vol. 67, Issue 10
Influence of chemical disorder on energy dissipation and defect evolution in concentrated solid solution alloys
journal, October 2015
- Zhang, Yanwen; Stocks, G. Malcolm; Jin, Ke
- Nature Communications, Vol. 6, Issue 1
First-principles local stress in crystalline and amorphous metals
journal, October 2013
- Nicholson, D. M.; Ojha, Madhusudan; Egami, T.
- Journal of Physics: Condensed Matter, Vol. 25, Issue 43
A local exchange-correlation potential for the spin polarized case. i
journal, July 1972
- Barth, U. von; Hedin, L.
- Journal of Physics C: Solid State Physics, Vol. 5, Issue 13
Structural defects in amorphous solids A computer simulation study
journal, June 1980
- Egami, T.; Maeda, K.; Vitek, V.
- Philosophical Magazine A, Vol. 41, Issue 6
Irradiation Resistance of Multicomponent Alloys
journal, September 2013
- Egami, T.; Guo, W.; Rack, P. D.
- Metallurgical and Materials Transactions A, Vol. 45, Issue 1
Solid state amorphization of metastable Al0.5TiZrPdCuNi high entropy alloy investigated by high voltage electron microscopy
journal, May 2018
- Nagase, Takeshi; Takeuchi, Akira; Amiya, Kenji
- Materials Chemistry and Physics, Vol. 210
First-Principles Calculation of Stress
journal, February 1983
- Nielsen, O. H.; Martin, Richard M.
- Physical Review Letters, Vol. 50, Issue 9
Density functional theory for disordered alloys with short-range order: Systematic inclusion of charge-correlation effects
journal, April 2006
- Rowlands, D. A.; Ernst, A.; Györffy, B. L.
- Physical Review B, Vol. 73, Issue 16
Order- N Multiple Scattering Approach to Electronic Structure Calculations
journal, October 1995
- Wang, Yang; Stocks, G. M.; Shelton, W. A.
- Physical Review Letters, Vol. 75, Issue 15
Wear resistance and high-temperature compression strength of Fcc CuCoNiCrAl0.5Fe alloy with boron addition
journal, May 2004
- Hsu, Chin-You; Yeh, Jien-Wei; Chen, Swe-Kai
- Metallurgical and Materials Transactions A, Vol. 35, Issue 5
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
Ab initio local stress and its application to Al (111) surfaces
journal, February 2010
- Shiihara, Yoshinori; Kohyama, Masanori; Ishibashi, Shoji
- Physical Review B, Vol. 81, Issue 7
Density-Functional Theory for Random Alloys: Total Energy within the Coherent-Potential Approximation
journal, May 1986
- Johnson, D. D.; Nicholson, D. M.; Pinski, F. J.
- Physical Review Letters, Vol. 56, Issue 19
Accurate and efficient algorithm for Bader charge integration
journal, February 2011
- Yu, Min; Trinkle, Dallas R.
- The Journal of Chemical Physics, Vol. 134, Issue 6
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1
Energy density in density functional theory: Application to crystalline defects and surfaces
text, January 2010
- Yu, Min; Trinkle, Dallas R.; Martin, Richard M.
- arXiv