Exascale-Ready Modeling to Predict Recrystallization in High-Temperature Materials

Project Overview

Recrystallization is an important phenomenon in structural materials for energy applications because it often limits the maximum operating temperature of the material. Since energy generation and conversion applications strive to attain higher temperatures to improve the thermodynamic efficiency, improving our ability to predict recrystallization and design better alloys would have a tremendous impact. Recrystallization is driven by nanoscale defects and how they influence the evolution of micron-scale grains. In this project we have conducted atomistic simulations at large scale to better understand the defects and their interactions relevant in recrystallization. We have developed theory and models for some of the important behaviors and implemented tools to allow simulation at larger scales, including a parallel kinetic Monte-Carlo (KMC) simulator for recrystallization.

The results of this project include 5 published journal papers (one of which is in Nature), one paper accepted into Physical Review Letters, and one paper currently under review; as well as open source software to improve scalability and correctness checking of parallel discrete event simulators, such as our KMC simulator. This project has also led to a number of presentations at international conferences.

Mission Impact

This project addresses DOE's energy and environmental security missions and develops science and technology tools and capabilities to meet future national security challenges. It also advances technology in areas central to the Lawrence Livermore National Laboratory (LLNL) mission: Energy and Resource Security, High-Performance Computing, and Simulation and Data Science. This project hired one postdoc, increasing LLNL's expertise in this area. The results of this project include new knowledge on materials relevant to fusion energy, and have advanced discrete event simulation capabilities towards exascale.

Publications, Presentations, and Patents

Frolov, Rudd et al. "Observations of grain-boundary phase transformations in an elemental metal," Nature 579, 375. 2020.

Oppelstrup et al. "Reversible Languages and Incremental State Saving in Optimistic Parallel Discrete Event Simulation", chapter in Reversible Computation: Extending Horizons of Computing, Springer. 2020.

Cantwell, Frolov, Harmer et al. "Grain boundary complexion transitions," Annual Review of Materials Research 50, 465-492. 2020.

Frolov, Medlin, Asta, "Dislocation content of grain boundary phase junctions and its relation to grain boundary excess properties," Physical Review B 103, 184108. 2021.

O. Chirayutthanasak, R. Sarochawikasit, Apiwat Wisitsorasak, N. Rujisamphan, T. Frolov, T. Oppelstrup, S. Dangtip, G. S. Rohrer, S. Ratanaphan, "Anisotropic grain boundary area and energy distributions in tungsten," Scripta Materialia 209, 114384. 2022.

Winter, Rudd, Oppelstrup, Frolov, "Nucleation of Grain Boundary Phases", Accepted into Physical Review Letters. 2021. LLNL-JRNL-825780.

I. Winter, R. Rudd, T. Oppelstrup, T. Frolov, "Burgers Circuit Analysis of Grain Boundary Junctions." Presentation at TMS Annual Meeting, March 2021.

T. Frolov, Q. Zhu, W. Setyawan, R. J. Kurtz, J. Marian, T. Oppelstrup, R. E. Rudd1, "Structures and transitions in bcc tungsten grain boundaries", Presentation at EUROMAT, Stockholm, Sep. 2019.

T. Oppelstrup, T. Frolov,R. E. Rudd, "Large scale kinetic Monte-Carlo modeling of grain growth in tungsten." Presentation at EUROMAT, Stockholm, Sep. 2019.

T. Oppelstrup, "Large scale kinetic monte-carlo modeling of recrystallization in tungsten." Presentation at the International Conference for Fusion Reactor Materials (ICFRM), La Jolla, California. Nov. 2019.

T. Frolov, W. Setyawan, R. J. Kurtz, J. Marian, A. R. Oganov, T. Oppelstrup, Q. Zhu, R. E. Rudd, "Structures and transitions in tungsten grain boundaries and their role in the absorption of point defects." Poster presentation at the International Conference for Fusion Reactor Materials (ICFRM), La Jolla, California. Nov. 2019.