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Meeting 2016 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Presentation Title Cation Diffusion Path in Ionic Structures -- A Pathfinder Algorithm to Precondition NEB Calculations and a Fast Approximate Barrier Calculation Method
Author(s) Ziqin Rong, Daniil Kitchaev, Pieremanuele Canepa, Gerbrand Ceder
On-Site Speaker (Planned) Ziqin Rong
Abstract Scope Combing with DFT theory, the nudged elastic band (NEB) has become an established method for finding diffusion paths and migration barriers in battery materials. The current default initiation of NEB is to interpolate the band linearly between initial and final states. This linear interpolation, however, introduces two problems: (1) slow convergence for curved paths; (2) divergence of NEB calculations if one intermediate image on the linear band becomes too close to another atom. In this work, we propose a new algorithm capable of predicting diffusion paths within 10pm deviation from the final paths using simple gamma point calculations. Tested against linear interpolation, 20%~25% computational power can be saved if the final paths are curved. Based upon the algorithm, we also develop an approximate method that is able to consistently predict barriers within 50meV difference from NEB results, while costing as little as ~30% CPU hours.
Proceedings Inclusion? Planned: A print-only volume


A Discrete Dislocation Model of Creep in Single Crystals
A Generalized View of Amorphization Resistance in Complex Oxides
A Phase-Field Model for Simulating Microstructure Development during Physical Vapor Deposition of Isotropic Multiphase Polycrystalline Thin Film Systems
A Phase-field Study of Cascading Widmanstätten-ferrite Plates
A Scalable Parallel Clustering Algorithm for Molecular Dynamics
A Verified Phase Field Method for Phase Transformations in Ni-Al-Cr alloys
Anisotropy of Crystal-melt Interface of BCC-Fe and FCC-Fe from Molecular Dynamics Simulation
Application of MIVM for Sn-Ag and Sn-In alloys in Vacuum Distillation
Applications of the ReaxFF Force Field for Identifying Reactive Properties for Complex Materials and Interfaces
Cation Diffusion Path in Ionic Structures -- A Pathfinder Algorithm to Precondition NEB Calculations and a Fast Approximate Barrier Calculation Method
Cluster Variation Method in Computational Thermodynamics
Computational Investigation of Enhanced Activity and Stability in Mo-doped Pt-Ni Octahedral Nanoparticles Using a Cluster Expansion
Considering the Role of Kinetics in Computational Materials Discovery and Development
Defect Formation in Aqueous Environment: Theoretical Assessment of Boron Incorporation in Nickel Ferrite under Conditions of an Operating Pressurized-water Nuclear Reactor (PWR)
Density Functional Theory (DFT) Methods for Integrated Computational Materials Engineering (ICME)
Develop a Diffusivity Database for Mg Alloys Using Diffusion Multiples and Liquid-Solid Diffusion Couples
Doping on the Valley of Hydrogen Solubility: A Route to Design Hydrogen Resistant Zirconium Alloys
Effect of Solute Atoms on Dislocation Motion in Mg: An Electronic Structure Perspective
Effect of Solvent and van der Waals Interactions on the Morphology and Assembly of Lead Sulfide Nanocrystals
Engineering High and Constant Cation Diffusivity in Oxides through Percolation Theory
Enhancement of Ionic Transport in Complex Oxides through Soft Lattice Modes and Epitaxial Strain
Experimental Investigation and Thermodynamic Assessment of Phase Equilibria in the Al-rich Portion of the Al-Mn-Ce Ternary System
Exploration into the Kinetics of Ultra-light Magnesium Alloys
Fast Li-ion Transport Kinetics in LiBH4-based Solid-state Electrolytes
First-principles Study of Interfacial Stability and Solute Partitioning in Al-alloy Precipitates
First-principles Thermodynamic Modeling of µ Phase in the Co-W Alloy System
First Principles Calculations of Lattice Parameters and Elastic Constants of Fe Phases Containing Solutes
First Principles Interatomic Potentials via Compressed Sensing
General Method for Incorporating CALPHAD Free Energies of Mixing into Phase Field Models: Application to the α-Zirconium/δ-Hydride System
High-Throughput ab-initio Solute Diffusion Database with the MAterials Simulation Toolkit (MAST)
Homogeneous Nucleation and Inner Structure Evolution in Nucleus Fe from Classic Molecular Dynamics Simulation
Identification of Bulk Oxide Defects in an Electrochemical Environment: Defect Stability Phase Diagrams
Impact of Varying Oxygen Stoichiometry on Electrochromic Behavior in WO3
Intrinsic Point Defect in Intermetallics: From Computation to Data Mining
Investigation of the Ionic Conductivity of c-ZrO2 by Applying the CALPHAD Approach
J-1: Computational Modeling for High Temperature Materials
J-2: Quantitative Calculation on Sr Segregation of La0.8Sr0.2MnO3±δ Perovskite as a Result of Atmospheric CO2 and H2O
J-4: Experiments and Kinetics Modeling for Gasification of Biomass Char and Coal Char under CO2 and Steam Condition
J-5: Effect of Particle and Interfacial Energy on Morphology of Phases during Spinodal Decomposition
J-6: Effect of Differential Diffusivities of Solutes on Coarsening in Ternary Two Phase Alloys
J-7: Rayleigh Instability of Cylindrical Pores
Kinetics Investigation of Titanium-Based Multicomponent Systems Using Liquid-Solid Diffusion Couples
Light Element Diffusion in Mg Using First Principles Calculations: Anisotropy and Elastodiffusion
Linear and Nonlinear Responses of Microstructures and Microstructure Evolution under Highly Nonequilibrium Conditions
Mesoscopic Simulations of Electric-Field-Aligned Bijel Films for Functionalized Porous Membranes
Modeling Precipitate Evolution in Irradiated Structural Materials
Modeling Precipitation in Mg-RE Alloys Using First-principles Calculations
Molecular Dynamics Study of Unexpected, Anisotropic Diffusion through Nickel-based Alloys and Oxides
Nb Precipitation in ZrNb Alloys
Numerical Analysis Evaluation of Solutions to the Diffusion Equation for Binary Interdiffusion Situations
Phase Field Modeling of Oxide Growth
Phase Field Simulation for the Cementite Shape’s Effect on the Cementite Spheroidization
Phase Stability and Kinetics in Ni-superalloys from First Principles
Phase Stability of Nano-sized Yttria Stabilized Zirconia System
Predicting Novel Pressure-Stabilized Materials Using Evolutionary Algorithms
Property Prediction of Rapidly Solidified Al Alloys by Computational Thermodynamic & Kinetic Modeling
Revisiting Thermodynamic Models for TCP Phases Utilizing DFT Calculations
Revisiting Thermodynamics of The Co-Al-W System
Simulation of Precipitation Sequence and Mechanical Properties of Al-Mg-Si Casing Alloy with Cu Additions
Solid-liquid Phase Transitions of FCC-Al and HCP-Mg Nanoparticles
Solidification in Metals: Insights from Nano-scale Predictive Computational Models
Study of the Temperature Effects on Solid-liquid Anisotropic Interfacial Energy
The Application Software Interface to the Open Calphad Software and Some Examples
The Origin of Anharmonicity in fcc Solids
The Role of Grain Boundaries for Lithium Diffusion in Graphite
Thermal Decomposition Kinetics of Manganese Carbonate in the Process of MnZn Ferrite Preparation
Thermodynamics of L12-containing Co-Al-W Alloys from First-Principles
Thermotransport of a Liquid Metal Alloy: Computational Approach
Transport and Stokes-Einstein Behavior in Molten Mixtures of Network-formers and Network-modifiers
Understanding Thermodynamics and Kinetics at the Electrolyte-Electrode Interfaces in All-Solid-State Li-ion Batteries : Insight from First-Principles Computation

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