ITR: Computational Tools for Multicomponent Materials Design

(07/01/2002 – 06/30/2007)

Long-Qing Chen

Department of Materials Science and Engineering

Penn State University

PI: Zikui Liu (Mater. Sci. & Eng., Penn State)

Co-PI: Long-Qing Chen (Mater. Sci. & Eng, Penn State)Padma Raghavan (Comp. Sci., Penn State)Qiang Du (Math., Penn State)

Project Team Members

Collaborators: Steve Langer (Computational physicist in the Div. of Math. and Computational Sci. in the Information Tech. Lab at NIST)

Chris Wolverton (Computational physicist at Ford Motor Company)

Zikui Liu – computational thermodynamics and kinetics, phase equilibria, phase transformations, and database development.

Long-Qing Chen – computational phase transformations and microstructure evolution using microscopic and continuum phase-field approaches.

Padma Raghavan – parallel scientific computing, development and application of algorithms and software for scalable sparse solvers, and software components and architectures for computational science and engineering applications on heterogeneous, high-performance computing environments.

Research Interests of Individual Team Members

Qiang Du – development of innovative numerical algorithms and their applications to problems in various scientific disciplines.

Christopher Wolverton – theoretical/computational studies of thermodynamics and phase transformations via first-principles electronic structure calculations and statistical thermodynamics.

Stephen Langer – the principal author of OOF, a program that uses image (microstructure) data and finite element analysis to predict materials responses under applied fields and was named one of the top 25 Technologies of the Year by Industry Week magazine in December 1999.

Project Objective

Develop a set of computational tools for predicting the relationships among the chemistry, microstructures and mechanical properties of multicomponent material systems

Processing

Structure Properties

(1) Determine thermodynamic properties, lattice parameters, and kinetic data of unary, binary, and ternary alloys using first-principles calculations, linear response theory, cluster expansions, and Monte-Carlo (Wolverton)

(2) CALPHAD data optimization to extract thermodynamic properties, lattice parameters, and kinetic data of multicomponent systems combining results from the first-principle calculations and experimental data (Liu)

(3) Develop a multicomponent phase-field model to predict microstructures (Chen)

(4) Develop a 3D Object-Oriented Finite element analysis tool to predict the materials responses from the simulated microstructure under applied fields (Langer).

Computational Materials Science Tasks

Computational ThermodynamicsCALPHAD Approach

Thermodynamic models Structure of phases

Model parameters for unary and binary systems

Unary and binary experimentally measured thermodynamic properties and phase equilibrium data in the literature

Theoretically calculated thermodynamic properties

Prediction/evaluation for ternary systems

Ternary experimental data in the literature and well designed new experiments

Prediction for multi-component systems: phase diagrams, isopleth, phase fractions, Scheildiagram, thermodynamic data

Phase-Field Modeling of Microstructure Evolution

Thermodynamic and kinetic parameters

Input or generateinitial microstructure

Calculate driving forces

Integrate microstructureevolution equations

Microstructure &statistics output

Object Oriented Finite ElementSoftware for Materials Scientists

A collaboration between NIST’s Information Technology Laboratoryand its Center for Theoretical and Computational Materials Science.

Steve Langer NIST ITLAndrew Reid NIST CTCMS/MITAndrew Roosen NIST CTCMSEdwin Garcia MIT Materials ScienceEd Fuller NIST Materials ScienceSeung-Ill Haan U. Md, Baltimore County. Mech. Eng.Craig Carter MIT Materials Science

OOF1Uses real microstructural geometryto construct finite element meshes.Uses microscopic material properties on the meshes to compute effective macroscopic behavior via virtual experiments.

Linear elasticity and thermal conductivity.Simple models of fracture.

Geometry can come from images or simulations (eg, phase field).Material properties can be measured or simulated (eg, first principles calculations, CALPHAD).

OOF2 More powerful and flexible.

Designed for easy addition of new materials, physics, and types of finite elements.Linear and non-linear systems.

Elasticity, plasticity, thermal & electrical conductivity, chemical diffusion, piezoelectricity, ferroelectricity, etc.

Time dependence.Automatic mesh refinement.C++ modules in a Python framework for easy interoperability.Currently under development at NIST.

OOF2 will be the basis for OOF3D.

Figure 1: An integrated set of computational tools for multicomponent materials design.

First principles calculations and experiments

Kinetic data of unary, binary and ternary systems

Thermodynamic data of unary, binary and ternary systems

CALPHAD approach to data optimization

Kinetic database for multicomponent systems

Thermodynamic database for multicomponent systems

Database for lattice parameters, elastic constants, and interfacial energies

Lattice parameters and interphase boundary energy

A multicomponent phase-field model

OOF: Object-oriented finite element analysis of material microstructures

Simulated microstructure in 1, 2, and 3 dimensions

Elastic constants of individual phases

Mechanical response of simulated microstructure

First principles calculations and experiments

Kinetic data of unary, binary and ternary systems

Thermodynamic data of unary, binary and ternary systems

CALPHAD approach to data optimization

Kinetic database for multicomponent systems

Thermodynamic database for multicomponent systems

Database for lattice parameters, elastic constants, and interfacial energies

Lattice parameters and interphase boundary energy

A multicomponent phase-field model

OOF: Object-oriented finite element analysis of material microstructures

Simulated microstructure in 1, 2, and 3 dimensions

Elastic constants of individual phases

Mechanical response of simulated microstructure

Advances in algorithmic design

• Coupling of spectral methods with FEM• Adaptive computation in space and time• High order stable schemes• Parallelization, multi-scale resolution• Scalable domain specific software design

IT Research and Development AreasDeveloping scalable algorithms for sparse linear system solution.

A component-based software approach to couple SPMD (Single Program Multiple Data) MPI-based packages

Globus grid-services based model to provide complete materials-modeling environment through wide-area asynchronous interconnection of components and databases.

Interactive client-server services for design parameter selection, visualization, and computation; servers can be parallel SPMD components.

In collaboration with I. Foster's Globus group, B. Smith's PETScgroup and L. Freitag's component architecture group at Argonne National Labs.

A schematic chart of software architecture for distributed multicomponent materials design

Education Components• Support 9 graduate students and 4 postdoctors• Integrate with the current NSF supported education program in

thermodynamics and kinetics of materials (DMR-0073836) including summer short courses in computational thermodynamics and kinetics of materials

• High Performance Computing Graduate Minor– 15 credits in designated computational science and engineering

coursesExamples of courseso Computational Thermodynamicso Computational Materials Science I: At the Atomic Scale o Computational Materials Science II: At the Meso/Continuum Scaleo System Materials Designo Component Based Software Design for Engineering Applicationso Numerical linear algebrao Numerical solution of ordinary and partial differential equationso Numerical optimization techniqueso Finite element methods