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Meeting 2023 TMS Annual Meeting & Exhibition
Symposium Thermodynamics and Kinetics of Alloys
Presentation Title Thermodynamics and Kinetics of Li-metal Alloys
Author(s) Sesha Sai Behara, Anton Van der Ven
On-Site Speaker (Planned) Sesha Sai Behara
Abstract Scope In recent years, there has been a push towards using Li metal as anode materials in Li-ion batteries in order to extract more energy density. Li-metal anodes are generally unsafe due to the formation of dendrites that penetrate through the electrolyte, causing electrical shortage. To overcome this issue, there were some recent studies that proposed coating the anode with alloys of Li with various elements such as In, Bi, Zn, and As. These alloy coatings, while acting as a buffer layer, should facilitate fast diffusion of Li ions, and also be less prone to drastic phase transitions during charging/discharging. Using high throughput first principles calculations, in this work we explore various thermodynamic and kinetic properties of a wide range of Li-alloys that show promising behavior.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, Energy Conversion and Storage, Phase Transformations

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A First-principles Analysis of the Phase Stability of B2/BCC High Entropy Alloys
A Quantitative Model for the Electrodeposition of Metals and Alloys Based on In Situ Characterizations
Accelerated CALPHAD-based Design of a 7xxx High Strength Aluminum Plate Alloy
Al-Ce Alloy Development Using Computational Thermodynamics
An investigation and selected applications of the effective bond energy formalism
Calculation of Critical Points
Calculation of Pourbaix Diagrams for Aqueous Corrosion
CALPHAD and Data-driven Approach for Phase Prediction Model in Refractory High-entropy Alloys
Density-based Phase-field Modelling of the Interplay between Grain Boundary Segregation Transition and Structure
Effect of N and/or B Additions on the Precipitation Kinetics in Isothermally Aged and Creep Ruptured 347H Stainless Steels
Effect of Ti on the Diffusional Growth of A15 Nb3Sn
Evaluation and Assessment of Interdiffusion Coefficients and Atomic Mobility in FCC Al-Cu-V
Experimental Investigation and Thermodynamic Assessment of the Cr-Si Binary System
First-principles Based Calculation of Thermodynamic and Kinetic Properties in Non-Dilute Mg Alloys Using CASM
First-principles Calculations and Thermodynamic Modeling of the Mg-In System with Order-disorder Transitions
High-throughput Design of Multi-principal Element Alloys with Spinodal Decomposition Assisted Microstructures
Impact of Magnetic Excitation and Transition on Atomic Diffusion in Fe Alloys
Improvement of Co-Cr-Ni-Ta Mobility Descriptions
Interfacial and Volumetric Melting Regimes of Sn Nanoparticles
Interfacial Properties and Crystal Growth of Ni, Ti and Ni50Al50 from Molecular Dynamics Simulations
Low Temperature Phase Equilibria Investigation and Phase Identification in the Cu-In-Sn System
Microstructural Design via Spinodal-mediated Phase Transformation Pathways in High-entropy Alloys (HEAs) Using Phase-field Modelling
On the Effect of Different Elements on the Phase Stability of Bulk γ Alloys, Which Compositions Were Derived from Co-base Superalloys
Phase diagram determination of ternary systems for understanding the TCP phase formation in Ni-based superalloys
Prediction of the Microstructure and Corrosion Behavior for the CoyCryFeyMnyNix High-Entropy Alloys by the CALPHAD Method
Study on Densification Kinetics of the Binder Jetted Fine 316L SS Powder
Symbolic Regression Search for a General Free Energy Function for BCC Alloys
The Selection of Solidification Pathway in Rapid Solidification Processes
Thermal Grooving and Grain Growth in a Polycrystalline Thin Film: A Phase-field Study
Thermodynamic Assessment of the V-Ti-B System
Thermodynamic Assessments and Experimental Validation of Iron “Impurity” in Cast Aluminum Alloys
Thermodynamics and Kinetics of Li-metal Alloys
Tunable Heterogeneous Microstructures in a High Throughput Architecture
Understanding Precipitation and Age Hardening Of FeCrAl Alloy Using Explainable Artificial Intelligence

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