Rapid Design to Deployment of Tailored Alloys

Executive Summary

We will develop a materials acceleration platform that integrates data science and machine learning, thermodynamic and physical modeling, and state-of-the-art experiments to rapidly engineer materials with targeted performance. Our platform will reduce the design-to-deployment timescale for new alloys, enabling agile response in support of emerging challenges that are important for national security missions.

Publications, Presentations, and Patents

Kate L.M. Elder, Joel Berry, Brandon Bocklund, Scott K. McCall, Aurélien Perron, and Joseph T. McKeown. “Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: Design principles and rapid down-selection,” npj Computational Materials 9 (2023) 84. (LLNL-JRNL-839431)

Kate L.M. Elder, Joel Berry, Aurélien Perron, Brandon Bocklund, Jibril Shittu, Connor J. Rietema, Hunter B. Henderson, Scott K. McCall, and Joseph T. McKeown. “Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part II: Comprehensive ternary design and validation,” npj Computational Materials 9 (2023) 88. (LLNL-JRNL-840231)

Siya Zhu, Jibril Shittu, Aurélien Perron, Chiraag Nataraj, Joel Berry, Joseph T. McKeown, Alex van de Walle, and Amit Samanta. “Probing phase stability in CrMoNbV using cluster expansion method, CALPHAD calculations and experiments,” Acta Materialia 225 (2023) 119062. (LLNL-JRNL-845714)

Saad A. Khairallah, Eric B. Chin, Michael J. Juhasz, Alan L. Dayton, Arlie Capps, Paul H. Tsuji, Kaila M. Bertsch, Aurélien Perron, Scott K. McCall, and Joseph T. McKeown. “High fidelity model of Directed Energy Deposition: laser-powder-melt pool interaction and effect of laser beam profile on solidification microstructure,” Additive Manufacturing 73 (2023) 103684. (LLNL-JRNL-844475)

Xueqin Huang, Joel Berry, Aurélien Perron, and Raymundo Arróyave. “A comparative study of Kim-Kim-Suzuki (KKS), Partition Coefficient Relaxation (PCR), and Finite Interface Dissipation (FID) phase field models for rapid solidification.” Additive Manufacturing 74 (2023) 103704. (LLNL-JRNL-834324)

Patrice E.A. Turchi, Volodymyr I. Ivashchenko, Roman V. Shevchenko, Leonid Gorb, Jerzy Leszczynski, and Aurélien Perron “Understanding the Formation of Complex Phases: The Case of FeSi2,”Applied Sciences, in press. (LLNL-JRNL-843253)

Shusen Liu, Brandon Bocklund, James Diffenderfer, Bhavya Kailkhura, Scott K. McCall, Brian Gallagher, and Joseph T. McKeown. “A comparative study of predicting high entropy alloy phase fractions with traditional machine learning and deep neural networks,” npj Computational Materials, submitted. (LLNL-JRNL-848291)

Xuxi Chen, Tianlong Chen, Everardo Y. Olivares, Kate L.M. Elder, Scott K. McCall, Aurélien Perron, Joseph T. McKeown, Bhavya Kailkhura, Zhangyang Wang, and Brian Gallagher,“Cross-Quality Few-Shot Transfer for Alloy Yield Strength Prediction: A New Material Science Benchmark and An Integrated Optimization Framework” (Presentation, ICLR 2023 Workshop, Machine Learning for Materials, virtual, 2023). (LLNL-CONF-835601)

Aurélien Perron, Brandon Bocklund, “CALPHAD Database Development and Optimization of Refractory HEAs”(Presentation, 2nd World Congress on High Entropy Alloys (HEA 2021), Charlotte, NC, 2021). (LLNL-PRES-829842)

Joel Berry, Kate L.M. Elder, Aurélien Perron, Brandon J. Bocklund, Jibril Shittu, Hunter B. Henderson, Zachary Sims, Scott K. McCall, and Joseph T. McKeown, “Computational Discovery of Ultra-High Strength BCC Refractory MPEAs” (Presentation, 2nd World Congress on High Entropy Alloys (HEA 2021), Charlotte, NC, 2021). (LLNL-PRES-829937)

Joel Berry, Kate L.M. Elder, Aurélien Perron, Brandon J. Bocklund, Jibril Shittu, Hunter B. Henderson, Zachary Sims, Scott K. McCall, and Joseph T. McKeown, “Computational Discovery of Ultra-High Strength BCC Refractory MPEAs” (Presentation, TMS 2022 Annual Meeting & Exhibition, Anaheim, CA, 2022). (LLNL-PRES-829937)

Kate L. M. Elder, Joel Berry, Aurélien Perron, Brandon J. Bocklund, Hunter B. Henderson, Jibril Shittu, Zachary Sims, Scott K. McCall, and Joseph T. McKeown, “Computational Discovery of Ultra-High Strength BCC Refractory Metal-Based MPEAs” (Presentation, TMS 2022 Annual Meeting & Exhibition, Anaheim, CA, 2022). (LLNL-POST-831902)

Aurélien Perron, Brandon J. Bocklund, Richard Otis, Kate L. M. Elder, Joel Berry, Alexander Landa, Charles Tong, Amit Samanta, and Vincenzo Lordi, “Exploring the Vast Refractory HEAs Composition Space: CALPHAD Database Development and Alloy Optimization.” 6th World Congress on Integrated Computational Materials Engineering (ICME 2022), Incline Village, NV, 2022). (LLNL-PRES-834176)

Joseph T. McKeown, Aurélien Perron, Joel Berry, Saad A. Khairallah, Brian Gallagher, Thomas Voisin, and Scott K. McCall, “Accelerating the Design to Deployment of Tailored Alloys, (Presentation, AM Alloy Development Technical Exchange, Sandia National Laboratory, Livermore, CA, USA, 2022). (LLNL-PRES- 842905)

Aurélien Perron, Brandon Bocklund, Adam Krajewski, Vincenzo Lordi, Alexander Lordi, Kate L.M. Elder, Joel Berry, James Diffenderfer, Shusen Liu, Shreya Chaganti, Bhavya Kailkhura, Brian Gallagher, Scott K. McCall, and Joseph T. McKeown, “Alloy Design: From HPC to Your Laptop” (Presentation, AM Alloy Development Technical Exchange, Sandia National Laboratory, Livermore, CA, USA, 2022). (LLNL-PRES- 843004)

Jibril Shittu, Connor J. Rietema, Michael J. Juhasz, Zachary Sims, Hunter B. Henderson, Alexander Baker, Kate L.M. Elder, Joel Berry, Aurélien Perron, Brandon Bocklund, Thomas Voisin, Scott K. McCall, and Joseph T. McKeown,“Degradation Resistance of Refractory Multi-Principal Element Alloys for Extreme Environments” (Presentation, TMS 2023 Annual Meeting & Exhibition, San Diego, CA, USA, 2023). (LLNL-PRES-846254)

Connor J. Rietema, Jibril Shittu, Alexander Baker, Aurélien Perron, Brandon Bocklund, Hunter B. Henderson, Scott K. McCall, and Joseph T. McKeown. “Microstructural and Compositional Evolution in the Ta-V System” (Presentation, TMS 2023 Annual Meeting & Exhibition, San Diego, CA, USA, 2023). (LLNL-PRES-846394)

Adam M. Krajewski, B. Bocklund, Kate L.M. Elder, J. Berry, Aurélien Perron, and Joseph T. McKeown, “High-Throughput CALPHAD Exploration of MPEA Space for Targeted Properties and Structure” (Presentation, TMS 2023 Annual Meeting & Exhibition, San Diego, CA, USA, 2023). (LLNL-PRES-846547)

Kate L. M. Elder, Joel Berry, Aurélien Perron, Brandon J. Bocklund, Hunter B. Henderson, Jibril Shittu, Connor J. Rietema, Zachary C. Sims, Scott K. McCall, and Joseph T. McKeown, “Computational Discovery and Experimental Validation of Ultra-High Strength BCC Refractory Metal-Based MPEAs for Extreme Environments” (Presentation, TMS 2023 Annual Meeting & Exhibition, San Diego, CA, USA, 2023). (LLNL-PRES-846378)

Brandon Bocklund and Aurélien Perron,“Rapidly generating Calphad databases with high-throughput first-principles calculations” (Presentation, TMS 2023 Annual Meeting & Exhibition, San Diego, CA, 2023). (LLNL-PRES-846394)

Aurélien Perron, Brandon Bocklund, Nicholas Ury, Vincenzo Lordi, Thomas Voisin, and Joseph T. McKeown, “The Alloy Optimization Software (TAOS) – Application to HEAs” (Presentation, 7th World Congress on Integrated Computational Materials Engineering (ICME), Orlando, FL, 2023). (LLNL-PRES-849498)

Kate L. M. Elder, Joel Berry, Aurélien Perron, Brandon J. Bocklund, Jibril Shittu, Connor J. Rietema, Zachary C. Sims, Hunter B. Henderson, Scott K. McCall, and Joseph T. McKeown, “Design and Discovery of Ultra-Strong, Stable, and Lightweight Refractory Metal-based MPEAs” (Presentation, TMS 2023 Annual Meeting & Exhibition, San Diego, CA, 2023). (LLNL-POST-846136)

Jibril Shittu, Scott K. McCall, and Joseph T. McKeown, “Discovery & Assessment of Multi-Principal Element Alloys (MPEAs) for Extreme Environments” (Presentation, Warhead Summit 2023, Niceville, FL, 2023). (LLNL-PRES-845477)

Joseph T. McKeown, Aurélien Perron, Joel Berry, Saad A. Khairallah, Brian Gallagher, Thomas Voisin, Alexander Baker, Brandon Bocklund, Shreya Chaganti, Eric B. Chin, Youngsoo Choi, Kate L.M. Elder, Benjamin Ellyson, Hunter B. Henderson, Michael J. Juhasz, Bhavya Kailkhura, Alexander Landa, Tian T. Li, Shusen Liu, Connor J. Rietema, Amit Samanta, Jibril Shittu, Zachary Sims, Nicholas Ury, and Margaret Wu,“Rapid Design to Deployment of Tailored Alloys” (Presentation, Advanced Engineering Materials Workshop, Lawrence Livermore National Laboratory, Livermore, CA, 2023). (LLNL-PRES-847716)

Kate L. M. Elder, Joel Berry, Aurélien Perron, Brandon J. Bocklund, Hunter B. Henderson, Jibril Shittu, Connor J. Rietema, Zachary C. Sims, Scott K. McCall, and Joseph T. McKeown, “Computational Discovery and Experimental Validation of Ultra-High Strength BCC Refractory Metal-Based MPEAs” (Presentation, 2023 MRS Spring Meeting & Exhibit, San Francisco, CA, 2023). (LLNL-PRES-847268)

Eric B. Chin, Siu Wun Cheung, Youngsoo Choi, Dylan M. Copeland, Saad A. Khairallah, and Joseph T. McKeown, “Dynamic Mode Decomposition for Fast, Predictive Additive Manufacturing Simulations” (Presentation,  US National Congress on Computational Mechanics, Albuquerque, NM, 2023). (LLNL-PRES-852033)

Saad A. Khairallah, Eric B. Chin, Michael J. Juhasz, Alan L. Dayton, Arlie Capps, Paul H. Tsuji, and Joseph T. McKeown,“High Fidelity Model of Directed Energy Deposition: Laser-Powder-Melt Pool Interactions and Solidification Microstructure” (Presentation, US National Congress on Computational Mechanics, Albuquerque, NM, 2023). (LLNL-PRES-846170)

Jibril Shittu, Connor J. Rietema, Kate L.M. Elder, Aurélien Perron, Thomas Voisin, Scott K. McCall, and Joseph T. McKeown. “Discovery & Assessment of Multi-Principal Element Alloys (MPEAs) for Extreme Environments” (Presentation, JOWOG28, Albuquerque, NM, 2023). (LLNL-PRES-850607)

Connor J. Rietema, Jibril Shittu, Zachary Sims, Alexander Baker, Benjamin Ellyson, Kate L.M. Elder, Aurélien Perron, Scott K. McCall, Thomas Voisin, and Joseph T. McKeown, “High Temperature Homogenization and Deformation of Refractory Multi-Principal Element Alloys” (Presentation, FEMS EUROMAT23, Frankfurt am Main, Germany, 2023).  (LLNL-PRES-853586)

Kate L. M. Elder, Joel Berry, Aurélien Perron, Brandon J. Bocklund, Adam Krajewski, Connor J. Rietema, Jibril Shittu, Zachary C. Sims, Hunter B. Henderson, Alexander A. Baker, Thomas Voisin, Scott K. McCall, and Joseph T. McKeown, “Computational Discovery of Ultra-Strong, Stable, and Lightweight Refractory Multi-Principal Element Alloys” (Presentation, FEMS EUROMAT23, Frankfurt am Main, Germany, 2023). (LLNL-PRES-853490)

Berry Joel, Aurélien Perron, Jean-Luc Fattebert, Andrea Jokisaari, and Nana Ofori-Opoku. 2022. “Multiscale Solidification Modeling.” 10th International Conference on Multiscale Materials Modeling (MMM 10), Baltimore, MD. (LLNL-ABS-831448)

Voisin, Thomas, Jibril Shittu, Aurélien Perron, Joseph T. McKeown, and Raymundo Arroyave. 2022. “Simulations/Experiments Integration for Next Generation Hypersonic Materials.” TMS 2023 Annual Meeting & Exhibition, San Diego, CA. (LLNL-ABS-832962)