Coupled effect of Cr and Al on interactions between a prismatic interstitial dislocation loop and an edge dislocation line in Fe-Cr-Al alloy

Yu, Miaosen; Wang, Ziqiang; Wang, Fei; Setyawan, Wahyu; Long, Xuehao; Liu, Yong; Dong, Limin; Gao, Ning; Gao, Fei; Wang, Xuelin

doi:10.1016/j.actamat.2022.118651

Title: Coupled effect of Cr and Al on interactions between a prismatic interstitial dislocation loop and an edge dislocation line in Fe-Cr-Al alloy

Journal Article · Wed Dec 21 00:00:00 EST 2022 · Acta Materialia

DOI:https://doi.org/10.1016/j.actamat.2022.118651· OSTI ID:1963909

Yu, Miaosen ^[1]; Wang, Ziqiang ^[2];

^[3];

^[4]; Long, Xuehao ^[1]; Liu, Yong ^[1]; Dong, Limin ^[5];

^[6];

^[7];

^[1]

Shandong Univ., Qingdao, Shandong (China)
Shandong Univ., Qingdao, Shandong (China); Jilin Univ., Changchun (China)
Xi'an High Technology Research Center, Xi'an (China)
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Harbin University of Technology (China)
Shandong Univ., Qingdao, Shandong (China); Chinese Academy of Sciences (CAS), Lanzhou (China)
Univ. of Michigan, Ann Arbor, MI (United States)

Segregation of alloying elements to a prismatic dislocation loop under irradiation is an important phenomenon in understanding the role of loops in radiation effects in alloys. In this work, various segregation sequences of Cr and Al atoms to a $$\langle$$100$$\rangle$$ and a 1/2 $$\langle$$111$$\rangle$$ prismatic dislocation loop in a Fe-Cr-Al alloy are explored using molecular dynamics method and ab initio energy calculation. Here, the results reveal that Cr can readily segregate to the loops while Al atoms cannot by themselves, but the segregated Cr atoms are able to promote Al segregation at the loops, defined as a coupled segregation of Cr and Al. After interacting with Cr and Al, a previously mobile 1/2 $$\langle$$111$$\rangle$$ loop becomes sessile. Al segregation through the coupled segregation process can further affect the pinning behavior of a dislocation loop to an edge dislocation motion. By varying the Al fraction in the segregated solutes, a nonlinear dependence of the pinning effect on dislocation motion is determined. At lower fractions, the pinning strength increases with the increasing Al fraction until Al fraction reaches a critical value of about 19%, above which the pinning strength decreases with further increase of Al fraction. All these results suggest that, in addition to the effect of Al on the surface resistance to oxidation, Al effect on the dislocation loop behavior is important to optimize the composition of Fe-Cr-Al alloys for their applications in accident tolerant fuel concepts.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Fusion Energy Sciences (FES); National Natural Science Foundation of China (NSFC)

Grant/Contract Number:: AC05-76RL01830; 12075141; 12105159; 12175125; AC05–76RLO-1830

OSTI ID:: 1963909

Alternate ID(s):: OSTI ID: 1907303

Report Number(s):: PNNL-SA-174761

Journal Information:: Acta Materialia, Vol. 245; ISSN 1359-6454

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (50)

Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Chapter 88 Dislocation–Obstacle Interactions at the Atomic Level Bacon, D. J.; Osetsky, Y. N.; Rodney, D. Dislocations in Solids https://doi.org/10.1016/S1572-4859(09)01501-0	book	January 2009
Oxidation Studies on the Iron-Chromium-Aluminum Heater Alloys Gulbransen, Earl A.; Andrew, Kenneth F. Journal of The Electrochemical Society, Vol. 106, Issue 4 https://doi.org/10.1149/1.2427333	journal	January 1959
Alumina Scale Formation on a Powder Metallurgical FeCrAl Alloy (Kanthal APMT) at 900–1,100 °C in Dry O2 and in O2 + H2O Engkvist, J.; Canovic, S.; Hellström, K. Oxidation of Metals, Vol. 73, Issue 1-2 https://doi.org/10.1007/s11085-009-9177-7	journal	September 2009
Density-functional exchange-energy approximation with correct asymptotic behavior Becke, A. D. Physical Review A, Vol. 38, Issue 6 https://doi.org/10.1103/PhysRevA.38.3098	journal	September 1988
Molecular dynamics study of melting and freezing of small Lennard-Jones clusters Honeycutt, J. Dana.; Andersen, Hans C. The Journal of Physical Chemistry, Vol. 91, Issue 19, p. 4950-4963 https://doi.org/10.1021/j100303a014	journal	September 1987
The effect of Al on the 475°C embrittlement of Fe–Cr alloys Li, Wei; Lu, Song; Hu, Qing-Miao Computational Materials Science, Vol. 74 https://doi.org/10.1016/j.commatsci.2013.03.021	journal	June 2013
Radiation effects in SiC for nuclear structural applications Katoh, Yutai; Snead, Lance L.; Szlufarska, Izabela Current Opinion in Solid State and Materials Science, Vol. 16, Issue 3 https://doi.org/10.1016/j.cossms.2012.03.005	journal	June 2012
Engineering hybrid nanotube wires for high-power biofuel cellspace Gao, Feng; Viry, Lucie; Maugey, Maryse Nature Communications, Vol. 1, Issue 1 https://doi.org/10.1038/ncomms100	journal	April 2010
Radiation-induced strengthening and absorption of dislocation loops in ferritic Fe–Cr alloys: the role of Cr segregation Terentyev, D.; Bakaev, A. Journal of Physics: Condensed Matter, Vol. 25, Issue 26 https://doi.org/10.1088/0953-8984/25/26/265702	journal	June 2013
New understanding of nano-scale interstitial dislocation loops in BCC iron Gao, N.; Chen, J.; Kurtz, R. J. Journal of Physics: Condensed Matter, Vol. 29, Issue 45 https://doi.org/10.1088/1361-648X/aa8a47	journal	October 2017
Development and property evaluation of nuclear grade wrought FeCrAl fuel cladding for light water reactors Yamamoto, Y.; Pint, B. A.; Terrani, K. A. Journal of Nuclear Materials, Vol. 467 https://doi.org/10.1016/j.jnucmat.2015.10.019	journal	December 2015
Mitigating grain growth in binary nanocrystalline alloys through solute selection based on thermodynamic stability maps Darling, K. A.; Tschopp, M. A.; VanLeeuwen, B. K. Computational Materials Science, Vol. 84 https://doi.org/10.1016/j.commatsci.2013.10.018	journal	March 2014
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Orowan strengthening at low temperatures in bcc materials studied by dislocation dynamics simulations Monnet, G.; Naamane, S.; Devincre, B. Acta Materialia, Vol. 59, Issue 2 https://doi.org/10.1016/j.actamat.2010.09.039	journal	January 2011
Heavy-ion irradiations of Fe and Fe–Cr model alloys Part 2: Damage evolution in thin-foils at higher doses Hernández-Mayoral, M.; Yao, Z.; Jenkins, M. L. Philosophical Magazine, Vol. 88, Issue 21 https://doi.org/10.1080/14786430802380477	journal	July 2008
Mechanisms of radiation strengthening in Fe–Cr alloys as revealed by atomistic studies Terentyev, D.; Bonny, G.; Domain, C. Journal of Nuclear Materials, Vol. 442, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.03.054	journal	November 2013
Metropolis Monte Carlo simulations of ordering and clustering in FeCr alloys Zhurkin, Evgeny E.; Pereira, Romain; Castin, Nicolas MRS Proceedings, Vol. 1125 https://doi.org/10.1557/PROC-1125-R07-37	journal	January 2008
Simulation of the interaction between an edge dislocation and a 〈100〉 interstitial dislocation loop in α-iron Terentyev, D.; Grammatikopoulos, P.; Bacon, D. J. Acta Materialia, Vol. 56, Issue 18 https://doi.org/10.1016/j.actamat.2008.06.032	journal	October 2008
Chromium enrichment on the habit plane of dislocation loops in ion-irradiated high-purity Fe–Cr alloys Bhattacharya, A.; Meslin, E.; Henry, J. Acta Materialia, Vol. 78 https://doi.org/10.1016/j.actamat.2014.06.050	journal	October 2014
Advanced oxidation-resistant iron-based alloys for LWR fuel cladding Terrani, K. A.; Zinkle, S. J.; Snead, L. L. Journal of Nuclear Materials, Vol. 448, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.06.041	journal	May 2014
High temperature oxidation of fuel cladding candidate materials in steam–hydrogen environments Pint, B. A.; Terrani, K. A.; Brady, M. P. Journal of Nuclear Materials, Vol. 440, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2013.05.047	journal	September 2013
Aluminum and vacancies in $α$ -iron: Dissolution, diffusion, and clustering Amara, H.; Fu, C. C.; Soisson, F. Physical Review B, Vol. 81, Issue 17 https://doi.org/10.1103/PhysRevB.81.174101	journal	May 2010
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Orowan strengthening and forest hardening superposition examined by dislocation dynamics simulations Queyreau, Sylvain; Monnet, Ghiath; Devincre, Benoit Acta Materialia, Vol. 58, Issue 17 https://doi.org/10.1016/j.actamat.2010.06.028	journal	October 2010
Interatomic potentials and defect properties of Fe–Cr–Al alloys Liao, Xichuan; Gong, Hengfeng; Chen, Yangchun Journal of Nuclear Materials, Vol. 541 https://doi.org/10.1016/j.jnucmat.2020.152421	journal	December 2020
Effect of step wise variation of oxygen potential during the isothermal sintering on the grain growth behavior in Cr2O3 doped UO2 pellets Yang, Jae Ho; Kim, Keon Sik; Nam, Ik Hui Journal of Nuclear Materials, Vol. 429, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2012.05.034	journal	October 2012
The microstructure of neutron-irradiated Fe–Cr alloys: A small-angle neutron scattering study Heintze, C.; Bergner, F.; Ulbricht, A. Journal of Nuclear Materials, Vol. 409, Issue 2 https://doi.org/10.1016/j.jnucmat.2010.09.010	journal	February 2011
Beyond the local-density approximation in calculations of ground-state electronic properties Langreth, David C.; Mehl, M. J. Physical Review B, Vol. 28, Issue 4 https://doi.org/10.1103/PhysRevB.28.1809	journal	August 1983
Dislocation loop formation in model FeCrAl alloys after neutron irradiation below 1 dpa Field, Kevin G.; Briggs, Samuel A.; Sridharan, Kumar Journal of Nuclear Materials, Vol. 495 https://doi.org/10.1016/j.jnucmat.2017.07.061	journal	November 2017
Cr segregation on dislocation loops enhances hardening in ferritic Fe–Cr alloys Terentyev, D.; Bergner, F.; Osetsky, Y. Acta Materialia, Vol. 61, Issue 5 https://doi.org/10.1016/j.actamat.2012.11.021	journal	March 2013
Release of helium from irradiation damage in Fe–9Cr ferritic alloy Ono, K.; Arakawa, K.; Shibasaki, H. Journal of Nuclear Materials, Vol. 329-333 https://doi.org/10.1016/j.jnucmat.2004.04.061	journal	August 2004
Grain boundary segregation and thermodynamically stable binary nanocrystalline alloys Trelewicz, Jason R.; Schuh, Christopher A. Physical Review B, Vol. 79, Issue 9 https://doi.org/10.1103/PhysRevB.79.094112	journal	March 2009
Conjugate gradient method Nazareth, J. L. WIREs Computational Statistics, Vol. 1, Issue 3 https://doi.org/10.1002/wics.13	journal	July 2009
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Automated identification and indexing of dislocations in crystal interfaces Stukowski, Alexander; Bulatov, Vasily V.; Arsenlis, Athanasios Modelling and Simulation in Materials Science and Engineering, Vol. 20, Issue 8 https://doi.org/10.1088/0965-0393/20/8/085007	journal	October 2012
Computer simulation of reactions between an edge dislocation and glissile self-interstitial clusters in iron Bacon, D. J.; Osetsky, Y. N.; Rong, Z. Philosophical Magazine, Vol. 86, Issue 25-26 https://doi.org/10.1080/14786430600570527	journal	September 2006
Ab initio study of Cr interactions with point defects in bcc Fe Olsson, Pär; Domain, Christophe; Wallenius, Janne Physical Review B, Vol. 75, Issue 1 https://doi.org/10.1103/PhysRevB.75.014110	journal	January 2007
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.6671	journal	September 1992
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009
Systematic analysis of local atomic structure combined with 3D computer graphics Faken, Daniel; Jónsson, Hannes Computational Materials Science, Vol. 2, Issue 2 https://doi.org/10.1016/0927-0256(94)90109-0	journal	March 1994
Metropolis Monte-Carlo simulation of segregation in Fe–Cr alloys Zhurkin, Evgeny E.; Terentyev, Dmitry; Hou, Marc Journal of Nuclear Materials, Vol. 417, Issue 1-3 https://doi.org/10.1016/j.jnucmat.2010.12.191	journal	October 2011
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
Effect of steam on high temperature oxidation behaviour of alumina-forming alloys Pint, B. A.; Unocic, K. A.; Terrani, K. A. Materials at High Temperatures, Vol. 32, Issue 1-2 https://doi.org/10.1179/0960340914Z.00000000058	journal	January 2015
Mechanical properties of neutron-irradiated model and commercial FeCrAl alloys Field, Kevin G.; Briggs, Samuel A.; Sridharan, Kumar Journal of Nuclear Materials, Vol. 489 https://doi.org/10.1016/j.jnucmat.2017.03.038	journal	June 2017
A combined APT and SANS investigation of α′ phase precipitation in neutron-irradiated model FeCrAl alloys Briggs, Samuel A.; Edmondson, Philip D.; Littrell, Kenneth C. Acta Materialia, Vol. 129 https://doi.org/10.1016/j.actamat.2017.02.077	journal	May 2017
Dislocation loop evolution during in-situ ion irradiation of model FeCrAl alloys Haley, Jack C.; Briggs, Samuel A.; Edmondson, Philip D. Acta Materialia, Vol. 136 https://doi.org/10.1016/j.actamat.2017.07.011	journal	September 2017
Radiation tolerance of neutron-irradiated model Fe–Cr–Al alloys Field, Kevin G.; Hu, Xunxiang; Littrell, Kenneth C. Journal of Nuclear Materials, Vol. 465 https://doi.org/10.1016/j.jnucmat.2015.06.023	journal	October 2015
Uniform corrosion of FeCrAl alloys in LWR coolant environments Terrani, K. A.; Pint, B. A.; Kim, Y. -J. Journal of Nuclear Materials, Vol. 479 https://doi.org/10.1016/j.jnucmat.2016.06.047	journal	October 2016
Structural materials challenges for advanced reactor systems Yvon, P.; Carré, F. Journal of Nuclear Materials, Vol. 385, Issue 2 https://doi.org/10.1016/j.jnucmat.2008.11.026	journal	March 2009

Similar Records

Improved irradiation resistance of accident-tolerant high-strength FeCrAl alloys with heterogeneous structures

Journal Article · Sat Mar 19 00:00:00 EDT 2022 · Acta Materialia · OSTI ID:1963909

Mao, Keyou S.; Massey, Caleb P.; Yamamoto, Yukinori; +8 more

Fundamental Understanding of Ambient and High-Temperature Plasticity Phenomena in Structural Materials in Advanced Reactors

Technical Report · Sun Nov 17 00:00:00 EST 2013 · OSTI ID:1963909

Deo, Chaitanya; Zhu, Ting; McDowell, David

Dissociated prismatic loop punching by bubble growth in FCC metals

Journal Article · Fri Jun 18 00:00:00 EDT 2021 · Scientific Reports · OSTI ID:1963909

Jin, Miaomiao; Gao, Yipeng; Zhang, Yongfeng; +2 more

Related Subjects

36 MATERIALS SCIENCE
Fe-Cr-Al alloy
Radiation damage
Coupled segregation
Dislocation loop
Pinning effect

Title: Coupled effect of Cr and Al on interactions between a prismatic interstitial dislocation loop and an edge dislocation line in Fe-Cr-Al alloy

Citation Formats

References (50)

Similar Records

Related Subjects