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Meeting

2021 TMS Annual Meeting & Exhibition

Symposium

Computational Thermodynamics and Kinetics

Presentation Title

Application of CALPHAD-based Tools for Optimizing AM Microstructures and Properties

Author(s)

Carelyn E. Campbell, Mark Stoudt, James Zuback, Souzan Hammadi

On-Site Speaker (Planned)

Carelyn E. Campbell

Abstract Scope

While the rapid solidification, multiple heating and cooling cycles, and feedstock composition variations that occur during additive manufacturing (AM) processing generate unexpected microstructures and properties, these variations also provide opportunities both for the design of new alloys and for the optimization of existing alloys for AM processes. Several CALPHAD modeling tools can be utilized to optimize post-build processing and thereby tailor AM components to meet specific performance requirements. CALPHAD-based models are used to optimize the strength of AM martensitic stainless steels by limiting the solubility of nitrogen in the initial feedstock and by controlling the Cr/Ni ratio to achieve specific martensite lath microstructures. Post-build heat treatments are optimized using precipitation simulations to optimize the strengthening precipitates (Cu and Nb carbides and carbonitrides). The aqueous corrosion resistance can be qualitatively evaluated and optimized through comparison of multicomponent potential/pH diagrams to those of a wrought alloy composition.

Proceedings Inclusion?

Planned:

Keywords

Additive Manufacturing, Computational Materials Science & Engineering, Phase Transformations

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Computational and Experimental Study of Phonon Anharmonicity and Thermal Expansion of Cuprous Oxide

A Data-driven Approach to Long-Time Molecular Dynamics

A First-principles Analysis of the Temperature Dependence of Stacking Fault Energies in Mg and Ti

Anomalous Magnon-phonon Dynamics in Antiferromagnets

Application of CALPHAD-based Tools for Optimizing AM Microstructures and Properties

Atomistic Modeling of Carbon Atom Redistribution in the Fe-C Martensite

Competing and Collaborating Phase Transitions Studied within Cluster Variation Method

Contributions of Atom Vibrations to the Heat of Fusion of Germanium

Data-driven Discovery of Materials for Photocatalytic Energy Conversion

Defect Kinetics in Multi-component Oxides via Accelerated Molecular Dynamics

Dendritic Growth Prediction in Metal Additive Manufacturing with Physics-constrained Neural Networks

Density-based Thermodynamics of Microstructure Defects

Development of New Ab-initio Non-adiabatic Excited-state Molecular Dynamics Method in NWChem

Dislocation Formation Mechanism in Polycrystalline HCP Zr and Zr-2.5wt.%Nb Alloy

Elastic Interactions in Grain Boundary Phase Transformations

Extracting and Examining the Grain Boundary Diffusivity Tensor of Hydrogen in Nickel Using Atomistic Simulations

First-principles Investigation of the Phase Structures and Stabilities in Mg-Zn Alloys

First Principle Studies of Charged Point Defect in Phosphorene

First principles Study of Precipitation in Al-Cu, Al-Li and Al-Cu-Li Alloys

First Principles Thermodynamics of Fe-Cr-Mn Carbides in High-Mn Steels

Ga-Sn-Zn Alloys – Thermophysical Properties of Novel Liquid Metals

High-throughput Density-functional Theory Methods for Discovery of Actinide Materials

Hydrogen Diffusion and Trapping in Multiphase Materials: A Multiscale Model for Non-point Trapping

Influence of Interphase Boundary Anisotropy on the Formation of Lamellar Eutectic Solidification Patterns

Inhomogeneous Free Energies Beyond the Cahn-Hilliard Model: Interface Anisotropy and Equilibrium Patterning

Insights into Processes at Electrochemical Solid/Liquid Interfaces from Ab Initio Molecular Dynamics Simulations

Integrated Models for the Design of Precipitation Hardenable Mg and Al Alloys

Interplay between Chemical Interactions and Constituent Strain Energy during the Early Stages of Precipitations

Introductory Comments: Computational Thermodynamics and Kinetics

Kinetic Assessment of HCP Mg-Li-Al Alloys

Lattice Disorder and Amorphization in Oxygen-containing Immiscible Alloys

Lattice Dynamics of FeTi at Simultaneous High Temperature and High Pressure from First Principles

Martensitic Transformation in Superlattices of Two Non-transforming Materials

Modeling Delayed-onset Kinetics of Materials Used in Nuclear Power Applications Using Atomistic Simulations

Molecular Dynamics Modeling of Embrittlement in Irradiated Nickel-base Alloys

Negative Gr�neisen Parameters in Nonmagnetic bcc-based Intermetallic FeTi at High Pressure

Phase stability and Atomic Diffusion in fcc Fe-Ni Alloys: Interplay between Magnetic and Chemical Degrees of Freedom

Phonons and Transition-induced Plasticity of bcc Refractory High-entropy Alloys from First Principles

Predicting Non-equilibrium Patterns Beyond Thermodynamic Concepts: Application to Radiation Induced Microstructures

Quantitative Inference of the Mobility Coefficient in the Cahn-Hilliard Equation from a Model Experiment

Quantitative Phase-field Modeling for Corrosion of Engine Materials at High Temperature

Stability and Phase Transition of Cristobalite in SiO₂

The High Entropy Alloy Space is Not as Big as We Think It is

Thermodynamic Stability of the Light Elements Doping in Sm(Fe,Co)₁₂ Compounds

Thermokinetics and Associated Microstructural Evolution of Laser Powder Bed Fused Additively Manufactured Ti6Al4V

Topological Transitions during Coarsening in Nanoporous Metals

Uncovering Atomistic Mechanisms of Crystallization Using Machine Learning

Understanding Phase Stability and Diffusion Kinetics in Structurally Unstable Phases from First-principles

Vacancy-mediated Phase Selection in High-entropy Alloys

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