Materials Genome, CALPHAD, and a Career over the Span of 20, 50, and 60 Years: An FMD/SMD Symposium in Honor of Zi-Kui Liu: CALPHAD
Sponsored by: TMS Functional Materials Division, TMS Structural Materials Division, TMS Materials Processing and Manufacturing Division, TMS: Alloy Phases Committee, TMS: Integrated Computational Materials Engineering Committee
Program Organizers: Yu Zhong, Worcester Polytechnic Institute; Richard Otis, Jet Propulsion Laboratory; Bi-Cheng Zhou, University of Virginia; Chelsey Hargather, New Mexico Institute of Mining and Technology; James Saal, Citrine Informatics; Carelyn Campbell, National Institute of Standards and Technology
Monday 2:00 PM
March 20, 2023
Room: Sapphire L
Location: Hilton
Session Chair: Richard Otis, NASA Jet Propulsion Laboratory
2:00 PM Invited
Computational Design of Engineering Materials: Tools and Applications: Rainer Schmid-Fetzer1; Yong Du2; Jincheng Wang3; Shuhong Liu2; Jianchuan Wang2; 1Clausthal University of Technology; 2Central South University; 3Northwestern Polytechnic University
A brief overview of current basic methods and tools in the field of computational design of materials is given. It comprises multi-scale computational methods such as CALPHAD, atomistic simulations, mesoscale simulations (phase-field and cellular automaton), crystal plasticity finite element analysis, based on thermodynamic and thermophysical property data. In the second part of this presentation, recent case studies for design of a wide range of materials, including steels, light alloys, super alloys, cemented carbides, hard coating，and energy materials are presented. They are considered from the point of view of a step-by-step application of the basic methods. It is suggested that disseminating [1] this approach among professionals and students may enhance this accelerated design of materials and their processing. [1] Y. Du, R. Schmid-Fetzer, J. Wang, S. Liu, J. Wang, Z. Jin: “Computational Design of Engineering Materials: Fundamentals and Case Studies” Cambridge University Press (2022) in print.
2:30 PM Invited
Rapidly Generating Calphad Databases with High-throughput First-principles Calculations: Brandon Bocklund1; Aurélien Perron1; 1Lawrence Livermore National Laboratory
Calphad modeling plays a foundational role in mapping the Materials Genome and powering materials design, but high-quality multicomponent Calphad databases are still difficult to develop. The rise of computing power and software tools have made DFT calculations increasingly accessible, but these approaches have not yet been widely adopted by Calphad modeling experts. This presentation will demonstrate our systematic use of first-principles calculations and empirical models to rapidly generate Calphad databases. Finite temperature formation energies for solid phases are computed by high-throughput DFT. Liquid mixing energies are estimated using semi-empirical models. Using the ESPEI software package, these thermodynamic properties are used to automatically generate Calphad model parameters for a 10 component refractory high entropy alloy system without relying on any experimental data. The database has excellent qualitative agreement with known phase diagrams, validating this approach for obtaining reasonable estimates for Calphad model parameters.Prepared by LLNL under Contract No. DE-AC52–07NA27344.
3:00 PM Invited
CALPHAD Supported by Advanced Materials Analytics: Hans Seifert1; 1Karlsruhe Institute of Technology
Over the past decades, CALPHAD has proved successful as a helpful tool to understand the "coupling of phase diagrams and thermochemistry". Some prominent practical advantages of this semi-emprical approach are: (i) cross checking of internal consistencies for different types of materials data, (ii) enabling computer calculated extrapolations to multicomponent systems not known by experiments, and (iii) accelerating materials research and development by combining with e.g. phase field and finite element methods, respectively. Nowadays, still experimental analytical data provide major input for thermodynamic optimization to establish reliable analytical descriptions for the Gibbs free energies for all system phases. This presentation will introduce examples for using advanced materials analytics in multicomponent engineering systems (battery calorimetry, flash DSC, high-resolution analytics) to efficiently build up CALPHAD-type optimized databases for application-oriented calculations. Examples from lithium-ion batteries research, refractory alloys development and metal-ceramic composites area are presented.
3:30 PM Break
3:50 PM Invited
A New Modeling Approach for Co-base Superalloys: Ursula Kattner1; Júlio Pereira dos Santos2; Chuan Liu2; Sean Griesemer3; Peisheng Wang4; Carelyn Campbell1; 1National Institute of Standards and Technology; 2CHiMaD; 3Northwestern University; 4Central South University
Knowledge of the phase equilibria in materials systems is essential for the identification of promising alloy candidates and their processing requirements. The CALPHAD method is a well-established tool for obtaining such information. As part of the CHiMaD/NIST project, a database for Co-base gamma/gamma’ superalloys is being developed. The database will include description of the Gibbs energy and molar volume as functions of temperature and composition. The model parameters are assessed using data from experimental measurements and theoretical predictions, such as density functional theory (DFT). However, DFT data for only the binary endmembers are in general insufficient to predict realistic homogeneity ranges in multi-component systems and the generation of ternary endmember data is an enormous computational effort. Alternate approaches for the description of the intermediate phase within the framework of existing description of the binary and ternary subsystems will be explored.
4:20 PM Invited
Thermochemical and Thermophysical Properties of Metal Diborides (MB2 | M = Ti, Zr, Nb, Hf, Ta) up to 3150 ˚C: Scott Mccormack1; Stuart Ness1; Fox Thrope1; Elizabeth Sobalvarro2; James Cahil2; Gabrella King2; Wyatt Du Frane2; Joshua Kuntz2; 1University of California, Davis; 2Lawrence Livermore National Laboratory
Metal diborides are considered an ultra-high temperature refractory ceramic due to its relatively low reactivity and high melting point. This work will discuss (i) the use of high temperature drop solution calorimetry to measure enthalpies of mixing between the metal diboride components (ZrB2-TaB2), along with (ii) in-situ high temperature X-ray diffraction measurements up to ~3150˚C using a conical nozzle levitator system equipped with a 400W CO2 laser. The enthalpy of mixing data was used to calculate miscibility gaps. The high temperature X-ray diffraction data was used to calculate anisotropic coefficients of thermal expansion. The coefficients were compared amongst the five diborides. It was found that the anisotropy could be related to the atomic displacement parameters of the metal cations. These thermochemical and thermophysical measurements will be critical in developing ultra-high temperature material systems for applications in hypersonic vehicles, nuclear fission/fusion reactors, and spacecraft.Prepared by LLNL under Contract DE-AC52-07NA27344
4:50 PM Invited
Applications of the CALPHAD Approach to Nuclear Materials Design: Chao Jiang1; 1Idaho National Laboratory
This presentation highlights two recent examples of applying the Calculation of Phase Diagram (CALPHAD) approach to nuclear materials design. In the first example, a thermodynamic database for the U-Mo-Ti-Zr quaternary system was developed based on inputs from both experiments and extensive ab initio calculations. The CALPHAD database was then used to identify a strategy for alloying pure U with metallic additives (Mo, Ti, and Zr) in order to produce advanced nuclear fuels with optimal fuel performance. In the second example, using the CALPHAD free energies of phases in the Fe-U binary system as inputs, a model based on analytical solution to the moving boundary Stefan problem was developed for predicting the penetration rate of eutectic liquids into cladding during fuel-cladding chemical interaction (FCCI). The model predictions compare favorably with the available experimental measurements.