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Meeting 2023 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Presentation Title Significance of Free Energy Contributions beyond Configurational Entropy in Superalloys and High Entropy Alloys
Author(s) Naga Sri Harsha Gunda, Maryam Ghazisaeidi
On-Site Speaker (Planned) Naga Sri Harsha Gunda
Abstract Scope Configurational entropy plays a vital role in stabilizing high entropy alloys and multi-component superalloys with a superior mechanical response. However, alloy design requires accurate determination of free energies in competing disordered systems such as fcc- and hcp-based solid solutions. The derivation of entropies beyond configurational entropy is not well established for systems with complex compositions. We present a methodology using first-principles calculations to derive the necessary contributions to the free energy for accurately determining relative stability between phases at finite temperatures. We show the significance of calculating entropy from vibrations, electronic excitations, and magnetism to determine phase transformation temperatures in the NiCoCr ternary derivative of cantor alloy. Here the hcp disordered phase is expected to be stable at lower temperatures. Furthermore, we will demonstrate the competing phase stability in fcc Ni-based superalloys where the localized phase transformation phenomenon stabilized the hcp phase.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, High-Entropy Alloys, Phase Transformations

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A New First Principles Approach for Modeling Diffusion Kinetics in Structurally Unstable Phases
A Novel Approach to Realizing Linear-Superleastic Behavior in NiTi SMA Using Precipitate Dissolution
A Phase Field Approach to Study Precipitate Migration under Temperature Gradient
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Accelerating Off-lattice Kinetic Monte Carlo Simulations to Predict Hydrogen Vacancy-cluster Interactions in α–Fe
An Atomistic Approach of the Impact of Hydrogen on the Formation of Vacancy Clusters in Fcc Metals
An Efficient and Accurate Linear Spline Interpolation Method of Implementing CALPHAD Thermodynamics in Phase Field Models
An Electrochemical Repertoire for Triggering Phase Transitions in Insulators: The Case of Monoclinic/Tetragonal Transition in ZrO2
Assessment of Spinodal Decomposition in Cr-W Based Smart and High-entropy Alloys from First-principles Modelling
Atomistic Modelling of Thin Film Growth
Characterization of Grain Boundary Phase Transformations
Chemistry and Processing History Prediction from Microstructure Morphologies
Constructing Defect Phase Diagrams from Ab Initio Calculations and CALPHAD Concepts
Controlling the Stability and Reliability Issues of the Electrical Responses of Resistive RAM and Neuromorphic Computing Devices: A Phase Field Study
Correlation-enhanced Electron-phonon Coupling in Oxide Superconductors from Ab Initio GW Perturbation Theory
Data-driven Models of Plasticity and Thermodynamics: Discrete and Continuous State Spaces
Deducing Surface-scale Chemical Conditions from Equilibrium Nanoparticle Shapes
Development of Continuous Cluster Activation Method and Its Application to Grain Growth
DFT Study of the NiTi-X Systems for Shape Memory Alloys (SMAs) Design
Diffusion and Chemo-mechanics of Li-metal Alloys
Diffusivity in a Multicomponent Alloy Using Machine Learning and Variational Approaches
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H-1: Accurate Evaluation of the Mechanical Properties of Ideal Single Crystals: A Comparative Ab Initio Study
H-27: Atomistic Simulations of Liquid/Metal Interfaces with Applications to Active Brazing
H-28: CFD Informed Strategy for the 3D Printing of Crack-free High-strength Al-alloys
H-29: A Machine Learned Spin-Lattice Potential for Bulk Iron
H-2: Application of Multi-Cell Monte Carlo Method to BCC Refractory Alloys
H-3: Driving Force Induced Transition in Thermal Behavior of Grain Boundary Migration in Ni
H-4: Thermodynamic and Elastic Properties of Body-centered-cubic Refractory, High-entropy Alloys: NbTaTiV, TaNbHfZrTi, VNbMoTaW
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Microscopic View of Heat Capacity of Matter
Modeling Grain Boundary Mediated Plasticity with Massively Parallel Atomistic Simulations
Modeling of Location-Specific Microstructures in Additive Manufacturing of Metallic Alloys by Combining Nonequilibrium Phase-Field and Fast Thermal Models
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Modelling the Kinetics of Phase Transformations with Non-conservative Point Defects
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