Vacancy formation energies and migration barriers in multi-principal element alloys
Abstract
Multi-principal element alloys (MPEAs) continue to garner interest as structural and plasma-facing materials due to their structural (phase) stability and increased resistance to radiation damage. Despite sensitivity of mechanical behavior to irradiation and point-defect formation, there has been scant attention on understanding vacancy stability and diffusion in refractory-based MPEAs. Using density-functional theory, we examine vacancy stability and diffusion barriers in body-centered cubic (Mo0.95W0.05)0.85Ta0.10(TiZr)0.05. The results in this MPEA show strong dependence on environment, originating from local lattice distortion associated with charge-transfer between neighboring atoms that vary with different chemical environments. We find a correlation between degree of lattice distortion and migration barrier: (Ti, Zr) with less distortion have lower barriers, while (Mo, W) with larger distortion have higher barriers, depending up local environments. Under irradiation, our findings suggest that (Ti, Zr) are significantly more likely to diffuse than (Mo, W) while Ta shows intermediate effect. Finally, material degradation caused by vacancy diffusion can be controlled by tuning composition of alloying elements to enhance creep strength at extreme operating temperatures and harsh conditions.
- Authors:
-
- Lehigh Univ., Bethlehem, PA (United States); Ames Lab., and Iowa State Univ., Ames, IA (United States)
- Ames Lab., and Iowa State Univ., Ames, IA (United States)
- Lehigh Univ., Bethlehem, PA (United States)
- Publication Date:
- Research Org.:
- Ames Lab., Ames, IA (United States)
- Sponsoring Org.:
- USDOE; National Science Foundation (NSF)
- OSTI Identifier:
- 1842213
- Report Number(s):
- IS-J-10,709
Journal ID: ISSN 1359-6454
- Grant/Contract Number:
- AC02-07CH11358; CMMI-1944040
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Acta Materialia
- Additional Journal Information:
- Journal Volume: 226; Journal ID: ISSN 1359-6454
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; muti-principal element alloys; DFT; vacancy defects; vacancy stability; vacancy diffusion
Citation Formats
Roy, Ankit, Singh, Prashant, Balasubramanian, Ganesh, and Johnson, Duane D. Vacancy formation energies and migration barriers in multi-principal element alloys. United States: N. p., 2022.
Web. doi:10.1016/j.actamat.2021.117611.
Roy, Ankit, Singh, Prashant, Balasubramanian, Ganesh, & Johnson, Duane D. Vacancy formation energies and migration barriers in multi-principal element alloys. United States. https://doi.org/10.1016/j.actamat.2021.117611
Roy, Ankit, Singh, Prashant, Balasubramanian, Ganesh, and Johnson, Duane D. Wed .
"Vacancy formation energies and migration barriers in multi-principal element alloys". United States. https://doi.org/10.1016/j.actamat.2021.117611. https://www.osti.gov/servlets/purl/1842213.
@article{osti_1842213,
title = {Vacancy formation energies and migration barriers in multi-principal element alloys},
author = {Roy, Ankit and Singh, Prashant and Balasubramanian, Ganesh and Johnson, Duane D.},
abstractNote = {Multi-principal element alloys (MPEAs) continue to garner interest as structural and plasma-facing materials due to their structural (phase) stability and increased resistance to radiation damage. Despite sensitivity of mechanical behavior to irradiation and point-defect formation, there has been scant attention on understanding vacancy stability and diffusion in refractory-based MPEAs. Using density-functional theory, we examine vacancy stability and diffusion barriers in body-centered cubic (Mo0.95W0.05)0.85Ta0.10(TiZr)0.05. The results in this MPEA show strong dependence on environment, originating from local lattice distortion associated with charge-transfer between neighboring atoms that vary with different chemical environments. We find a correlation between degree of lattice distortion and migration barrier: (Ti, Zr) with less distortion have lower barriers, while (Mo, W) with larger distortion have higher barriers, depending up local environments. Under irradiation, our findings suggest that (Ti, Zr) are significantly more likely to diffuse than (Mo, W) while Ta shows intermediate effect. Finally, material degradation caused by vacancy diffusion can be controlled by tuning composition of alloying elements to enhance creep strength at extreme operating temperatures and harsh conditions.},
doi = {10.1016/j.actamat.2021.117611},
journal = {Acta Materialia},
number = ,
volume = 226,
place = {United States},
year = {Wed Jan 05 00:00:00 EST 2022},
month = {Wed Jan 05 00:00:00 EST 2022}
}
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
Accelerating computational modeling and design of high-entropy alloys
journal, January 2021
- Singh, Rahul; Sharma, Aayush; Singh, Prashant
- Nature Computational Science, Vol. 1, Issue 1
Systematic group-specific trends for point defects in bcc transition metals: An ab initio study
journal, August 2007
- Nguyen-Manh, D.; Dudarev, S. L.; Horsfield, A. P.
- Journal of Nuclear Materials, Vol. 367-370
Dimensionality of interstitial cluster motion in bcc-Fe
journal, March 2007
- Terentyev, D. A.; Malerba, L.; Hou, M.
- Physical Review B, Vol. 75, Issue 10
Machine learned feature identification for predicting phase and Young's modulus of low-, medium- and high-entropy alloys
journal, August 2020
- Roy, Ankit; Babuska, Tomas; Krick, Brandon
- Scripta Materialia, Vol. 185
Stability and mobility of rhenium and osmium in tungsten: first principles study
journal, September 2014
- Suzudo, T.; Yamaguchi, M.; Hasegawa, A.
- Modelling and Simulation in Materials Science and Engineering, Vol. 22, Issue 7
High entropy alloys: A focused review of mechanical properties and deformation mechanisms
journal, April 2020
- George, E. P.; Curtin, W. A.; Tasan, C. C.
- Acta Materialia, Vol. 188
Vacancy formation energy in CuNiCo equimolar alloy and CuNiCoFe high entropy alloy: ab initio based study
journal, September 2019
- Esfandiarpour, A.; Nasrabadi, M. N.
- Calphad, Vol. 66
Defects and transport processes in beryllium
journal, October 2011
- Middleburgh, S. C.; Grimes, R. W.
- Acta Materialia, Vol. 59, Issue 18
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Lattice distortion as an estimator of solid solution strengthening in high-entropy alloys
journal, February 2021
- Roy, Ankit; Sreeramagiri, Praveen; Babuska, Tomas
- Materials Characterization, Vol. 172
Contribution of Lattice Distortion to Solid Solution Strengthening in a Series of Refractory High Entropy Alloys
journal, November 2017
- Chen, H.; Kauffmann, A.; Laube, S.
- Metallurgical and Materials Transactions A, Vol. 49, Issue 3
Mechanical properties of Nb25Mo25Ta25W25 and V20Nb20Mo20Ta20W20 refractory high entropy alloys
journal, May 2011
- Senkov, O. N.; Wilks, G. B.; Scott, J. M.
- Intermetallics, Vol. 19, Issue 5
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
Defect properties in a VTaCrW equiatomic high entropy alloy (HEA) with the body centered cubic (bcc) structure
journal, May 2020
- Zhao, Shijun
- Journal of Materials Science & Technology, Vol. 44
Temperature dependence of the mechanical properties of equiatomic solid solution alloys with face-centered cubic crystal structures
journal, December 2014
- Wu, Z.; Bei, H.; Pharr, G. M.
- Acta Materialia, Vol. 81
Effect of Cooling Rate on the Phase Formation of AlCoCrFeNi High-Entropy Alloy
journal, August 2021
- Sreeramagiri, Praveen; Roy, Ankit; Balasubramanian, Ganesh
- Journal of Phase Equilibria and Diffusion, Vol. 42, Issue 5
Vacancy formation energies in metals: A comparison of MetaGGA with LDA and GGA exchange–correlation functionals
journal, April 2015
- Medasani, Bharat; Haranczyk, Maciej; Canning, Andrew
- Computational Materials Science, Vol. 101
Enhanced oxidation resistance of (Mo95W5)85Ta10(TiZr)5 refractory multi-principal element alloy up to 1300°C
journal, August 2021
- Su, Ranran; Zhang, Hongliang; Ouyang, Gaoyuan
- Acta Materialia, Vol. 215
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
Anisotropy of point defect diffusion in alpha-zirconium
journal, March 2002
- Osetsky, Y. N.; Bacon, D. J.; de Diego, N.
- Metallurgical and Materials Transactions A, Vol. 33, Issue 3
High-Entropy Alloys: A Critical Review
journal, April 2014
- Tsai, Ming-Hung; Yeh, Jien-Wei
- Materials Research Letters, Vol. 2, Issue 3
Equilibrium vacancies and thermophysical properties of metals
journal, June 1998
- Kraftmakher, Yaakov
- Physics Reports, Vol. 299, Issue 2-3
High entropy alloys as a bold step forward in alloy development
journal, April 2019
- Miracle, D. B.
- Nature Communications, Vol. 10, Issue 1
Phase stability, point defects, and elastic properties of W-V and W-Ta alloys
journal, September 2011
- Muzyk, M.; Nguyen-Manh, D.; Kurzydłowski, K. J.
- Physical Review B, Vol. 84, Issue 10
Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys
journal, February 2021
- Ikeda, Yuji; Gubaev, Konstantin; Neugebauer, Jörg
- npj Computational Materials, Vol. 7, Issue 1
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Design of high-strength refractory complex solid-solution alloys
journal, March 2018
- Singh, Prashant; Sharma, Aayush; Smirnov, A. V.
- npj Computational Materials, Vol. 4, Issue 1
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000
- Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
- The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
Anomalous energy pathway of vacancy migration and self-diffusion in hcp Ti
journal, June 2011
- Shang, S. L.; Hector, L. G.; Wang, Y.
- Physical Review B, Vol. 83, Issue 22
Predictive descriptors in machine learning and data-enabled explorations of high-entropy alloys
journal, June 2021
- Roy, Ankit; Balasubramanian, Ganesh
- Computational Materials Science, Vol. 193
The High Temperature Tensile and Creep Behaviors of High Entropy Superalloy
journal, October 2017
- Tsao, Te-Kang; Yeh, An-Chou; Kuo, Chen-Ming
- Scientific Reports, Vol. 7, Issue 1
A novel ceramic derived processing route for Multi-Principal Element Alloys
journal, August 2020
- Gianelle, M.; Kundu, A.; Anderson, K. P.
- Materials Science and Engineering: A, Vol. 793
Modeling Microstructure and Irradiation Effects
journal, December 2010
- Becquart, C. S.; Domain, C.
- Metallurgical and Materials Transactions A, Vol. 42, Issue 4
The effect of chemical disorder on defect formation and migration in disordered max phases
journal, February 2020
- Singh, Prashant; Sauceda, Daniel; Arroyave, Raymundo
- Acta Materialia, Vol. 184
A promising new class of irradiation tolerant materials: Ti2ZrHfV0.5Mo0.2 high-entropy alloy
journal, March 2019
- Lu, Yiping; Huang, Hefei; Gao, Xuzhou
- Journal of Materials Science & Technology, Vol. 35, Issue 3
Vacancy patterning and patterning vacancies: controlled self-assembly of fullerenes on metal surfaces
journal, January 2014
- Kaiser, Alexander; Viñes, Francesc; Illas, Francesc
- Nanoscale, Vol. 6, Issue 18
Tungsten as material for plasma-facing components in fusion devices
journal, August 2011
- Philipps, V.
- Journal of Nuclear Materials, Vol. 415, Issue 1
The recovery of single crystal α-Zr from low temperature electron irradiation — a positron annihilation spectroscopy study
journal, September 1984
- Hood, G. M.; Schultz, R. J.; Jackman, J. A.
- Journal of Nuclear Materials, Vol. 126, Issue 1
Structural materials for fission & fusion energy
journal, November 2009
- Zinkle, Steven J.; Busby, Jeremy T.
- Materials Today, Vol. 12, Issue 11
Low energy atomic traps sluggardize the diffusion in compositionally complex refractory alloys
journal, April 2021
- Roy, Ankit; Munshi, Joydeep; Balasubramanian, Ganesh
- Intermetallics, Vol. 131
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
Impact of lattice relaxations on phase transitions in a high-entropy alloy studied by machine-learning potentials
journal, May 2019
- Kostiuchenko, Tatiana; Körmann, Fritz; Neugebauer, Jörg
- npj Computational Materials, Vol. 5, Issue 1
Materials informatics for the screening of multi-principal elements and high-entropy alloys
journal, June 2019
- Rickman, J. M.; Chan, H. M.; Harmer, M. P.
- Nature Communications, Vol. 10, Issue 1
A critical review of high entropy alloys and related concepts
journal, January 2017
- Miracle, D. B.; Senkov, O. N.
- Acta Materialia, Vol. 122
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
Defect energetics for diffusion in CrMnFeCoNi high-entropy alloy from first-principles calculations
journal, December 2019
- Mizuno, Masataka; Sugita, Kazuki; Araki, Hideki
- Computational Materials Science, Vol. 170
First principle study of magnetism and vacancy energetics in a near equimolar NiFeMnCr high entropy alloy
journal, April 2019
- Li, Congyi; Yin, Junqi; Odbadrakh, Khorgolkhuu
- Journal of Applied Physics, Vol. 125, Issue 15
Recent advances in modeling and simulation of the exposure and response of tungsten to fusion energy conditions
journal, June 2017
- Marian, Jaime; Becquart, Charlotte S.; Domain, Christophe
- Nuclear Fusion, Vol. 57, Issue 9
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
Investigation of point defects in equilibrium concentrations with particular reference to positron annihilation techniques
journal, February 1973
- Seeger, A.
- Journal of Physics F: Metal Physics, Vol. 3, Issue 2
Molecular Recognition by Self-Assembled Monolayers of Cavitand Receptors
journal, September 1994
- Schierbaum, K. D.; Weiss, T.; van Veizen, E. U. T.
- Science, Vol. 265, Issue 5177
Micro- and Nanopatterning Techniques for Organic Electronic and Optoelectronic Systems
journal, April 2007
- Menard, Etienne; Meitl, Matthew A.; Sun, Yugang
- Chemical Reviews, Vol. 107, Issue 4, p. 1117-1160
Tuning element distribution, structure and properties by composition in high-entropy alloys
journal, October 2019
- Ding, Qingqing; Zhang, Yin; Chen, Xiao
- Nature, Vol. 574, Issue 7777