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Computing Research

Computational Engineering

At PNNL, Computational Engineering research focuses on developing multiscale and multi-physics simulation capabilities to model materials for enabling a deeper understanding of the underlying mechanisms driving behavior and failure, as well as insights into improving material performance.

Key Capabilities

  • Developing and Utilizing Computational Modeling Techniques
    • Finite Element Analysis (FEA)
    • Finite Difference
    • Generalized and Extended Finite Element Methods (GFEM/XFEM)
    • Phase Field
    • Discrete Element Method
    • Interface Tracking
  • Material Behavior Modeling and Representation at Multiple Length Scales
    • Crystal Plasticity Finite Element Modeling (CPFEM) with Anisotropy, Texture Evolution, and Twining
    • Elastic- and Visco-Plastic Crystal Plasticity Self-Consistent Modeling
    • Macro-Micro Multiscale Modeling of Materials Deformation
    • Fracture Mechanics
    • Auto-Generation of Synthetic Microstructure Representations
    • Material Processing and Forming Analysis
    • Microstructure Evolution, Evolution Kinetics, and Phase Stability Under Mechanical, Electric, Magnetic, and Thermal Fields
  • Integrated Computational Materials Engineering (ICME)
    • Inverse Calculation of Individual Phase Properties of Multi-phase Materials by Combined HEXRD and Crystal Plasticity Approach (EPSC/CPFEM)
    • Integrated Modeling Framework for Studying Materials Undergoing Multiple Subsequent Forming Processes
    • Property Extraction from Micro-/Nano-scale Indentation
  • Computational Fluid Dynamics
    • Multi-Phase Flow
    • Thermal Fluids
  • HPC Computing, Algorithm Development, and Software Framework Design and Development
  • Signal Processing for Non-Destructive Evaluation (NDE) and Machine Learning Input

Significant Projects

CCSI Website

Carbon Capture and Simulation Initiative (CCSI) and Carbon Capture Simulation for Industry Impact (CCSI2)

The CCSI Computational Toolset is a comprehensive, integrated suite of validated science-based computational models. Using the CCSI Toolset aims to increase confidence in equipment and process designs, thereby reducing the risks associated with incorporating multiple innovative technologies into new carbon capture solutions. In addition, the scientific underpinnings encoded into the suite of models will maximize learning through the development of successive technology generations.

Enhancing Edge Stretchability of AHSS/UHSS

Enhance sheared edge stretchability of Advanced High Strength Steel (AHSS)/Ultra High Strength Steel (UHSS) by developing quantitative and predictive understandings of the microstructure effects on sheared edge fracture and stretchability to accelerate development of next-generation AHSS and enable a rapid, cost-effective implementation of AHSS/UHSS in vehicle structures for substantial savings.

Low-Cost Magnesium Sheet Component Development and Demonstration

The goal is to perform microstructure-based ductility and formability predictions, small-scale in situ experiments for multiscale model validation, and inverse calculation of slip system parameters of Mg sheet deformed at different temperatures using a combined HEXRD and crystal plasticity approach.

Optimizing Heat-Treating Parameters for 3rd Generation AHSS

Work in this area involves developing an in situ characterization technique to determine the austenite formation kinetics of medium manganese transformation induced plasticity steels during intercritical annealing. This technique will enable accelerated development of future-generation AHSS and optimize the strength and ductility of these steels by judicious intercritical annealing temperature selection.

Rolling Simulations, Carbide Fracture and Zirconium-Clad Variation of U-10Mo Nuclear Fuel Material

Employing integration with recrystallization models (different task) is enhancing development of finite element models for simulating multi-pass rolling deformation influences and initial grain structures on carbide particle redistributions and carbide fractures.

Vaporizing Foil Actuator Welding Modeling

This work focuses on developing a coupled thermos-mechanical welding simulation capability to examine the joint formation mechanisms in vaporizing foil actuator welding (VFAW) of aluminum to steel. Subsequently, the predicted weld interface characteristics will be used to predict the joint mechanical strength and enable joint strength optimization through an integrated experimental and modeling approach.

Computing Research

Research Areas