Multiscale Modeling of Nanoparticle Precipitation in Oxide Dispersion-Strengthened Steels Produced by Laser Powder Bed Fusion

Wang, Zhengming; Yang, Seongun; Lawson, Stephanie B.; Tsai, Cheng-Hsiao; Doddapaneni, V. Vinay K.; Albert, Marc; Sutton, Benjamin; Chang, Chih-Hung; Pasebani, Somayeh; Xu, Donghua

doi:10.3390/ma17225661

Multiscale Modeling of Nanoparticle Precipitation in Oxide Dispersion-Strengthened Steels Produced by Laser Powder Bed Fusion

Journal Article · Wed Nov 20 00:00:00 EST 2024 · Materials

DOI:https://doi.org/10.3390/ma17225661· OSTI ID:2478172

; ; Lawson, Stephanie B.; Tsai, Cheng-Hsiao; Doddapaneni, V. Vinay K.; ; Sutton, Benjamin; ; ;

Laser Powder Bed Fusion (LPBF) enables the efficient production of near-net-shape oxide dispersion-strengthened (ODS) alloys, which possess superior mechanical properties due to oxide nanoparticles (e.g., yttrium oxide, Y-O, and yttrium-titanium oxide, Y-Ti-O) embedded in the alloy matrix. To better understand the precipitation mechanisms of the oxide nanoparticles and predict their size distribution under LPBF conditions, we developed an innovative physics-based multiscale modeling strategy that incorporates multiple computational approaches. These include a finite volume method model (Flow3D) to analyze the temperature field and cooling rate of the melt pool during the LPBF process, a density functional theory model to calculate the binding energy of Y-O particles and the temperature-dependent diffusivities of Y and O in molten 316L stainless steel (SS), and a cluster dynamics model to evaluate the kinetic evolution and size distribution of Y-O nanoparticles in as-fabricated 316L SS ODS alloys. The model-predicted particle sizes exhibit good agreement with experimental measurements across various LPBF process parameters, i.e., laser power (110–220 W) and scanning speed (150–900 mm/s), demonstrating the reliability and predictive power of the modeling approach. The multiscale approach can be used to guide the future design of experimental process parameters to control oxide nanoparticle characteristics in LPBF-manufactured ODS alloys. Additionally, our approach introduces a novel strategy for understanding and modeling the thermodynamics and kinetics of precipitation in high-temperature systems, particularly molten alloys.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: EE0010212

OSTI ID:: 2478172

Journal Information:: Materials, Journal Name: Materials Journal Issue: 22 Vol. 17; ISSN MATEG9; ISSN 1996-1944

Publisher:: MDPI AGCopyright Statement

Country of Publication:: Switzerland

Language:: English

References (55)

Tracer diffusion of titanium in α-iron Klugkist, P.; Herzig, Chr. Physica Status Solidi (a), Vol. 148, Issue 2 https://doi.org/10.1002/pssa.2211480209	journal	April 1995
Development of Fe−12%Cr mechanical-alloyed nano-sized ODS heat-resistant ferritic alloys Kim, Ick-Soo; Choi, Byung-Young Metals and Materials International, Vol. 8, Issue 3 https://doi.org/10.1007/BF03186095	journal	May 2002
Numerical model of heat transfer during laser powder bed fusion of 316L stainless steel Cox, Bryce; Ghayoor, Milad; Doyle, Ryan P. The International Journal of Advanced Manufacturing Technology, Vol. 119, Issue 9-10 https://doi.org/10.1007/s00170-021-08352-0	journal	January 2022
Kinetic Monte Carlo modeling of homogeneous precipitation of Y–O and Y–Ti-O Oxides in bulk alpha iron Nellis, Chris; Hin, Céline Journal of Materials Science, Vol. 57, Issue 4 https://doi.org/10.1007/s10853-021-06844-8	journal	January 2022
Modeling of inclusion growth and dissolution in the weld pool Hong, T.; Debroy, T.; Babu, S. S. Metallurgical and Materials Transactions B, Vol. 31, Issue 1 https://doi.org/10.1007/s11663-000-0141-9	journal	February 2000
Irradiation-tolerant nanostructured ferritic alloys: Transforming helium from a liability to an asset Odette, G. R.; Hoelzer, D. T. JOM, Vol. 62, Issue 9 https://doi.org/10.1007/s11837-010-0144-1	journal	September 2010
Fabrication of ODS Austenitic Steels and CoCrFeNi High-Entropy Alloys by Spark Plasma Sintering for Nuclear Energy Applications Yan, Xueliang; Zhang, Xiang; Wang, Fei JOM, Vol. 71, Issue 8 https://doi.org/10.1007/s11837-019-03531-7	journal	May 2019
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
An ab initio study of Ti–Y–O nanocluster energetics in nanostructured ferritic alloys Barnard, L.; Odette, G. R.; Szlufarska, I. Acta Materialia, Vol. 60, Issue 3 https://doi.org/10.1016/j.actamat.2011.11.011	journal	February 2012
Combining in situ transmission electron microscopy irradiation experiments with cluster dynamics modeling to study nanoscale defect agglomeration in structural metals Xu, Donghua; Wirth, Brian D.; Li, Meimei Acta Materialia, Vol. 60, Issue 10 https://doi.org/10.1016/j.actamat.2012.03.055	journal	June 2012
Thermodynamic and kinetic modeling of oxide precipitation in nanostructured ferritic alloys Barnard, L.; Cunningham, N.; Odette, G. R. Acta Materialia, Vol. 91 https://doi.org/10.1016/j.actamat.2015.03.014	journal	June 2015
The ferrite/oxide interface and helium management in nano-structured ferritic alloys from the first principles Yang, Litong; Jiang, Yong; Wu, Yuan Acta Materialia, Vol. 103 https://doi.org/10.1016/j.actamat.2015.10.031	journal	January 2016
Multi-physics modeling of single/multiple-track defect mechanisms in electron beam selective melting Yan, Wentao; Ge, Wenjun; Qian, Ya Acta Materialia, Vol. 134 https://doi.org/10.1016/j.actamat.2017.05.061	journal	August 2017
Microstructure formation and mechanical properties of ODS steels built by laser additive manufacturing of nanoparticle coated iron-chromium powders Doñate-Buendia, C.; Kürnsteiner, P.; Stern, F. Acta Materialia, Vol. 206 https://doi.org/10.1016/j.actamat.2020.116566	journal	March 2021
Oxide dispersion strengthened 304 L stainless steel produced by ink jetting and laser powder bed fusion Paul, Brian K.; Lee, Kijoon; He, Yujuan CIRP Annals, Vol. 69, Issue 1 https://doi.org/10.1016/j.cirp.2020.04.071	journal	January 2020
First-principles calculation of formation energies and electronic structures of hydrogen defects at tetrahedral and octahedral interstitial sites in pyrochlore-type Y2Ti2O7 oxide Tsuchiya, B.; Yamamoto, T.; Ohsawa, K. Journal of Alloys and Compounds, Vol. 678 https://doi.org/10.1016/j.jallcom.2016.03.080	journal	September 2016
Analytical modeling of multi-track powder-fed laser directed energy deposition: On the relationships among process, deposition dimensions, and solidification microstructure in additively manufactured near-β titanium alloy Ansari, M.; Martinez-Marchese, A.; Khamooshi, M. Journal of Materials Processing Technology, Vol. 306 https://doi.org/10.1016/j.jmatprotec.2022.117643	journal	August 2022
Oxide dispersion strengthened stainless steel 316L with superior strength and ductility by selective laser melting Zhong, Yuan; Liu, Leifeng; Zou, Ji Journal of Materials Science & Technology, Vol. 42 https://doi.org/10.1016/j.jmst.2019.11.004	journal	April 2020
Thermal stability of additively manufactured austenitic 304L ODS alloy Ghayoor, Milad; Mirzababaei, Saereh; Sittiho, Anumat Journal of Materials Science & Technology, Vol. 83 https://doi.org/10.1016/j.jmst.2020.12.033	journal	August 2021
Thermal stability of nano-structured ferritic alloy Miao, P.; Odette, G. R.; Yamamoto, T. Journal of Nuclear Materials, Vol. 377, Issue 1 https://doi.org/10.1016/j.jnucmat.2008.02.042	journal	June 2008
Development and characterisation of a new ODS ferritic steel for fusion reactor application Oksiuta, Z.; Olier, P.; de Carlan, Y. Journal of Nuclear Materials, Vol. 393, Issue 1 https://doi.org/10.1016/j.jnucmat.2009.05.013	journal	August 2009
Selective laser sintering of MA956 oxide dispersion strengthened steel Hunt, Ryan M.; Kramer, Kevin J.; El-Dasher, Bassem Journal of Nuclear Materials, Vol. 464 https://doi.org/10.1016/j.jnucmat.2015.04.011	journal	September 2015
Diffusion of yttrium in bcc-iron studied by kinetic Monte Carlo simulations Mock, Markus; Albe, Karsten Journal of Nuclear Materials, Vol. 494 https://doi.org/10.1016/j.jnucmat.2017.07.021	journal	October 2017
Effect of the powder feedstock on the oxide dispersion strengthening of 316L stainless steel produced by laser powder bed fusion Riabov, Dmitri; Rashidi, Masoud; Hryha, Eduard Materials Characterization, Vol. 169 https://doi.org/10.1016/j.matchar.2020.110582	journal	November 2020
Microstructural studies of oxide dispersion strengthened austenitic steels Suresh, Koppoju; Nagini, M.; Vijay, R. Materials & Design, Vol. 110 https://doi.org/10.1016/j.matdes.2016.08.020	journal	November 2016
High-fidelity modelling of thermal stress for additive manufacturing by linking thermal-fluid and mechanical models Chen, Fan; Yan, Wentao Materials & Design, Vol. 196 https://doi.org/10.1016/j.matdes.2020.109185	journal	November 2020
Laser powder bed fusion additive manufacturing of oxide dispersion strengthened steel using gas atomized reaction synthesis powder Horn, Timothy; Rock, Christopher; Kaoumi, Djamel Materials & Design, Vol. 216 https://doi.org/10.1016/j.matdes.2022.110574	journal	April 2022
Influence of the microstructure on the tensile and impact properties of a 14Cr ODS steel bar García-Junceda, A.; Hernández-Mayoral, M.; Serrano, M. Materials Science and Engineering: A, Vol. 556 https://doi.org/10.1016/j.msea.2012.07.051	journal	October 2012
On the microstructure and strengthening mechanism in oxide dispersion-strengthened 316 steel: A coordinated electron microscopy, atom probe tomography and in situ synchrotron tensile investigation Miao, Yinbin; Mo, Kun; Zhou, Zhangjian Materials Science and Engineering: A, Vol. 639 https://doi.org/10.1016/j.msea.2015.05.064	journal	July 2015
On nano-oxide coarsening kinetics in the nanostructured ferritic alloy MA957: A mechanism based predictive model Cunningham, N. J.; Alinger, M. J.; Klingensmith, D. Materials Science and Engineering: A, Vol. 655 https://doi.org/10.1016/j.msea.2015.12.074	journal	February 2016
Selective laser melting of austenitic oxide dispersion strengthened steel: Processing, microstructural evolution and strengthening mechanisms Ghayoor, Milad; Lee, Kijoon; He, Yujuan Materials Science and Engineering: A, Vol. 788 https://doi.org/10.1016/j.msea.2020.139532	journal	June 2020
Tensile properties of mechanically alloyed Zr added austenitic stainless steel Morrall, Daniel; Gao, Jin; Zhang, Zhexian Nuclear Materials and Energy, Vol. 15 https://doi.org/10.1016/j.nme.2018.03.002	journal	May 2018
An investigation into the effect of process parameters on melt pool geometry, cell spacing, and grain refinement during laser powder bed fusion Keshavarzkermani, Ali; Marzbanrad, Ehsan; Esmaeilizadeh, Reza Optics & Laser Technology, Vol. 116 https://doi.org/10.1016/j.optlastec.2019.03.012	journal	August 2019
On the status and prospects for nanostructured ferritic alloys for nuclear fission and fusion application with emphasis on the underlying science Odette, G. Robert Scripta Materialia, Vol. 143 https://doi.org/10.1016/j.scriptamat.2017.06.021	journal	January 2018
NIH Image to ImageJ: 25 years of image analysis Schneider, Caroline A.; Rasband, Wayne S.; Eliceiri, Kevin W. Nature Methods, Vol. 9, Issue 7 https://doi.org/10.1038/nmeth.2089	journal	June 2012
Defect microstructural evolution in ion irradiated metallic nanofoils: Kinetic Monte Carlo simulation versus cluster dynamics modeling and in situ transmission electron microscopy experiments Xu, Donghua; Wirth, Brian D.; Li, Meimei Applied Physics Letters, Vol. 101, Issue 10 https://doi.org/10.1063/1.4748980	journal	September 2012
A phase-cut method for multi-species kinetics: Sample application to nanoscale defect cluster evolution in alpha iron following helium ion implantation Xu, Donghua; Hu, Xunxiang; Wirth, Brian D. Applied Physics Letters, Vol. 102, Issue 1 https://doi.org/10.1063/1.4773876	journal	January 2013
Ballistic effects on the copper precipitation and re-dissolution kinetics in an ion irradiated and thermally annealed Fe–Cu alloy Xu, Donghua; Certain, Alicia; Lee Voigt, Hyon-Jee The Journal of Chemical Physics, Vol. 145, Issue 10 https://doi.org/10.1063/1.4962345	journal	September 2016
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
Evolution of molten pool during selective laser melting of Ti–6Al–4V Zhang, Tao; Li, Hui; Liu, Sheng Journal of Physics D: Applied Physics, Vol. 52, Issue 5 https://doi.org/10.1088/1361-6463/aaee04	journal	November 2018
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
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
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Ab initio study of helium in α − Fe : Dissolution, migration, and clustering with vacancies Fu, Chu-Chun; Willaime, F. Physical Review B, Vol. 72, Issue 6 https://doi.org/10.1103/PhysRevB.72.064117	journal	August 2005
Formation of Y-Ti-O nanoclusters in nanostructured ferritic alloys: A first-principles study Jiang, Yong; Smith, John R.; Odette, G. R. Physical Review B, Vol. 79, Issue 6 https://doi.org/10.1103/PhysRevB.79.064103	journal	February 2009
Formation of Y 2 O 3 nanoclusters in nanostructured ferritic alloys during isothermal and anisothermal heat treatment: A kinetic Monte Carlo study Hin, C.; Wirth, B. D.; Neaton, J. B. Physical Review B, Vol. 80, Issue 13 https://doi.org/10.1103/PhysRevB.80.134118	journal	October 2009
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Keyhole threshold and morphology in laser melting revealed by ultrahigh-speed x-ray imaging Cunningham, Ross; Zhao, Cang; Parab, Niranjan Science, Vol. 363, Issue 6429 https://doi.org/10.1126/science.aav4687	journal	February 2019
Calculation of laser absorption by metal powders in additive manufacturing Boley, C. D.; Khairallah, S. A.; Rubenchik, A. M. Applied Optics, Vol. 54, Issue 9 https://doi.org/10.1364/AO.54.002477	journal	January 2015
Austenitic Oxide Dispersion Strengthened Steels : A Review Raman, Lavanya; Gothandapani, Karthick; Murty, B. S. Defence Science Journal, Vol. 66, Issue 4 https://doi.org/10.14429/dsj.66.10205	journal	June 2016
Investigation of laser direct energy deposition for production of ODS alloys Sridharan, Niyanth; Dryepondt, Sebastien N.; Field, Kevin G. https://doi.org/10.2172/1658016	report	September 2018
Oxygen Diffusivity in Molten Iron Determined by Oxygen Concentration Cell Technique at 1550℃ Kawakami, Masahiro; Goto, Kazuhiro S. Transactions of the Iron and Steel Institute of Japan, Vol. 16, Issue 4 https://doi.org/10.2355/isijinternational1966.16.204	journal	January 1976
Diffusion of Oxygen in Molten Iron Suzuki, Kanae; Mori, Kazumi Tetsu-to-Hagane, Vol. 57, Issue 14 https://doi.org/10.2355/tetsutohagane1955.57.14_2219	journal	January 1971
Areal Analysis Investigation of Selective Laser Melting Parts Boschetto, Alberto; Bottini, Luana; Ghanadi, Nahal Journal of Manufacturing and Materials Processing, Vol. 6, Issue 4 https://doi.org/10.3390/jmmp6040083	journal	August 2022
Atomic Diffusivities of Yttrium, Titanium and Oxygen Calculated by Ab Initio Molecular Dynamics in Molten 316L Oxide-Dispersion-Strengthened Steel Fabricated via Additive Manufacturing Wang, Zhengming; Yang, Seongun; Lawson, Stephanie B. Materials, Vol. 17, Issue 7 https://doi.org/10.3390/ma17071543	journal	March 2024

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