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About this Abstract
Meeting 2020 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Presentation Title Advances in Computing Charge Carrier Dynamics and Electron Interactions from First Principles
Author(s) Marco Bernardi
On-Site Speaker (Planned) Marco Bernardi
Abstract Scope We briefly review advances in first-principles calculations that are enabling accurate predictions of charge carrier mobility and scattering mechanisms in a wide range of materials. We then focus on new approaches for computing electron-phonon interactions in materials with structural phase transitions (and lattice anharmonicity) and with electron-phonon interactions strong enough to form polarons. Including soft phonon modes and polarons allows us to accurately predict the electron mobility and its temperature dependence in SrTiO3, a prototypical perovskite oxide, while shedding new light on transport regimes beyond the quasiparticle scattering paradigm. Our progress on computing electron-defect and spin-phonon interactions from first principles is also discussed.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A First-principles Investigation of the Importance of Various Calculation Parameters on Self-diffusion Coefficient Calculations in FCC Metals
A Phase-field Method for Modeling Solute Segregation at Interphase Boundary in Binary and Ternary Alloys
Advances in Computing Charge Carrier Dynamics and Electron Interactions from First Principles
An Exact Formalism for Thermotransport in Liquid and Solid Alloys
Anharmonicity in BCC Chromium
Artificial Intelligence for Predicting Phase Stability on High Entropy Alloys
Atomistic and Mesoscale Modeling of Nanoscale Sintering: Applications to Additive Manufacturing
Autonomous Efficient Experiment Design for Materials Discovery: A Case Study on MAX Phases
Autonomous Scanning Droplet Cell for On-demand Alloy Electrodeposition and Characterization
Bayesian Interference of Solid-liquid Interface Properties Out of Equilibrium Based on Phase-field and Molecular Dynamics Simulations
Bond-order Bond Energy Model for Alloys
Bridging Multi Scales for Predicting Structures and Properties in Solidification of Metals and Alloys
Calculating the Eutectic Coupled Zone in a Ternary System via Genetic Optimization
CALPHAD for Complex Concentrated Alloy Development: New Opportunities
Computing Grain Boundary Diagrams
Direct Solution to the Space-time Dependent Peierls-Boltzmann Transport Equation using an Eigendecomposition Method
Efficient Navigation of the Search Space for Accelerated Materials Discovery
Exploring 2D Materials using Machine Learning Force Fields
Features of Defects Diffusion in Concentrated Alloys: Percolation, Sluggish and Chemically Biased Atomic Transport
First-principles Methods to Elucidate the High-temperature Thermodynamics of Multicomponent Alloys
Free Energy Calculation of Mechanically Unstable but Dynamically Stabilized Phases
From Molecular Dissociation to Crystal Nucleation: Next Generation Methods for Sampling Rare Events in All-atom Resolution
Interplay Between Chemical Bonding and Anharmonicity in Cu2O
Localized Phase Equilibria and Dynamic Phase Transformations at Extended Defects – a New Alloy Design Strategy for Unprecedented Properties
Materials Design in High Dimensional Chemical and Structural Configuration Spaces
Microstructure Formation from Atomistic Viewpoint
Modeling Nucleation in the Phase-field and Phase-field Crystal Models
Molecular Dynamics Simulation of Diffusion, Dislocation and Grain Boundary Migration in Austenitic Steels
Molecular Dynamics Simulations of Heterogeneous Nucleation from Undercooled Melt
MS-CRADLE: A Tool for Developing Corrosion Resistant HEAs for Molten Salt Technologies
Multi Cell Monte Carlo Method for Phase Prediction
Multiscale Modeling of Mass Transport in Transition Metal Carbides
Non-equilibrium Molecular Dynamics Studies of Shock-induced Phase Transitions
Nonequilibrium Nanoscale Patterns and Negative Effective Interface Energy: A Phase Field Approach
O-1 (Invited): Computational Simulation of Precipitation during Continuous Cooling of 6xxx Al-alloys
O-10: First-principles Study of Substitutional Solute Diffusion along a Screw Dislocation in fcc Ni
O-13: Kinetic Monte Carlo Simulations of Effect of Grain Boundary Variability on Forming Times of RRAM Conductive Filaments
O-16: Multi-phase-field Modeling and Simulations of Polycrystalline Microstructure with Grain Boundary Phase
O-17: Multi-phase-field Modeling for Interaction of Moving Dendritic Particles
O-19: Phase-field Simulation Study of Crystallization of Polymer Droplets on Surfaces
O-20: Phase-field Study on the Transformation of Lath Martensite in Steel
O-21: Phase Field Modeling of Grain Boundary Grooving and Migration due to Electric Field and Thermal Gradient
O-23: Predicting the Enthalpy of Hydrogen Dissolution in Niobium Using First Principles
O-24: Prediction of Permeability Tensor for Columnar Dendritic Structures: Phase-field and Lattice Boltzmann Simulations
O-25: Probing the Interactions Between Interstitial Hydrogen Atoms in Niobium Through Density Functional Theory Calculations
O-26: Reduction Kinetics Analysis of Fe2O3 in the Case of Carbon Precipitation
O-27: Role of Defects, Interfaces in FCC-BCC Massive Transformation in Iron Using Molecular Dynamics Simulation
O-28: Solute Partition at Solid-liquid Interface of Binary Alloy by Molecular Dynamics Simulation
O-29: Study of Drying during Straight Grate Process and Its Factors - Analysis with CFD
O-2: A Model Fusion Approach to Modeling Microstructure Development during Heat Treatment
O-30: Studying the Nb-H System Using Density Functional Theory Calculations
O-31: Surface Diffusion in Metallic Glasses Using Atomistic Simulations
O-32: Thermodynamic Stability and Kinetics of Nb3Ge, Nb3Al, and Nb3Ga A15 Phases
O-3: Atomistic Modeling of Austenite-ferrite Transformation Interface
O-5: Computational and Experimental Thermodynamics of Fe-Cr-Al-O Quaternary System
O-6: Computational Study of the Structure and Thermodynamics of GP Zones in Mg Alloys
O-8: Effect of Free Surface on Grain Growth by Monte Carlo Potts Model
Phase-field Lattice Boltzmann Simulations of Dendrite Growth with Melt Flow
Phase-field Model of Kirkendall Porosity Formation During Ti/Ni Interdiffusion to Form NiTi Microwires
Phase Field Modeling and Simulation Study of Multiferroic Magnetoelectric Composite Materials
Phase Stability, Chemo-mechanics and Microstructure Space in TiAlZrN Ultra-hard Nanocoatings
Phonons at High Pressure in FeTi
Prediction of Formable Apatites using Machine Learning and Density Functional Theory
Probing Solid-solid Interfacial Reactions in All-solid-state Batteries
Revisiting the Early Stages of Precipitation in Al-Cu Alloys
Simulating Precipitation of Detrimental Boron Nitrides in Micro-alloyed Steels Based on Experimental Elemental Distributions
State-dependent Force Constants for Anharmonicity
Structure and Properties of Ni-doped MoS2: Phase Diagrams, Raman Spectra, and Solid Lubrication
Temperature-dependent Kinetic Pathways for Jog-pair Nucleation in FCC Metals
The Anharmonic Origin of the Large Thermal Expansion of NaBr
The Evolution of Bicontinuous Structures by Interfacial and Bulk Diffusion
The Temperature Dependence of Electron-phonon Interactions in Vanadium
Theoretical Calculation of Atomic Size in a Solid Solution
Thermal Phenomena in Covalently Bonded Systems Modeled via Physically Informed Neural Network Potentials
Thermal Properties of Disordered Alloys from Density Functional Theory Calculations
Thermodynamic Assessment of Actinide Alloys: the Pu-U-Al-Fe-Ga-Ni System
Thermodynamics and Kinetics of Defects in Perovskite Oxide Superlattices
Thermodynamics and Kinetics of Electrochemical Solid/Liquid Interfaces: Role of the Solvent
Thermodynamics of Solids with Chemical, Magnetic and Displacive Degrees of Freedom
Thermodynamics, Structure, and the 3D Geometry of Bendable 2D Materials
Using Machine-learning Potentials for Free Energy Calculations of Multicomponent Alloys
Where do Thermodynamics and Transport Kinetics Meet?
{11-21} Twin Nucleation in HCP Rhenium from < c+a > Edge Dislocations
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