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Meeting 2016 TMS Annual Meeting & Exhibition
Symposium Hume-Rothery Award Symposium: Thermodynamics of Materials
Presentation Title Activation Barriers for Polaron Hopping in Phospho-olivines
Author(s) Sally June Tracy, Lisa Mauger, Jane Herriman, Brent Fultz
On-Site Speaker (Planned) Sally June Tracy
Abstract Scope Phospho-olivines have emerged as promising positive-electrode materials. The conductivity mechanism in this system is thermally activated polaron hopping. Using nuclear resonant scattering, we have studied the local electron dynamics of MFePO4 (M=Li, Na). Valence fluctuation frequencies between Fe2+ and Fe3+ were determined using nuclear resonant scattering while the sample was heated in a resistive furnace. An analysis of the evolution with temperature of the spectral shapes using a model with a fluctuating Hamiltonian was used to identify the onset of fast electron hopping. Extending these measurements to elevated pressure using a diamond-anvil cell allows for the determination of an activation volume for polaron hopping. There was a large suppression of hopping frequency with pressure, giving an activation volume that was large and positive. This large, positive value is typical of ion diffusion, which indicates correlated motions of polarons and ions that alter the dynamics of both.
Proceedings Inclusion? Planned: A print-only volume

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Thermodynamic Approach to Predicting Electronic Properties of Molten Systems
Ab-initio Modeling of Quasielastic Neutron Scattering of Hydrogen Pipe Diffusion in Palladium
Ab Initio Molecular Dynamics Study of Speciation in AlCl3-ZnCl2-based Network Forming Liquids
Activation Barriers for Polaron Hopping in Phospho-olivines
Charting the Elastic Properties of Crystalline Inorganic Compounds
Comments on Thermodynamic Instability
Elasticity of Metallic Glasses, Crystals, and Glass Forming Liquids
Electromechanical Coupling of Ferroelectric Relaxors Enhanced by Polar-nanoregion Vibrations
Electronic Structure and Phonon Thermodynamics of Fe-Au Alloys
Electronic Transitions upon Compression: From Changes of the Fermi Surface Topology to Crossings of Core Levels
Experimental Studies of Mode-resolved Thermal Phonon Transport Properties
First-principles Modelling of Grain Boundary Phase in Nd-Fe-B Permanent Magnet
First-principles Studies of Strongly Anharmonic Crystalline Solids
Genetic Algorithm Structure Optimization Applied to Defect Clusters and Nanoparticles with Integrated Experimental Data
Harnessing Materials Properties and Data for Accelerated Design
High-throughput Computational Search for Strengthening Precipitates in Alloys
Hydrides and Hydrogen Pipe Diffusion in Palladium: First Principles, Kinetic Monte Carlo, and Neutron Scattering
Inclusion of Phonon-Phonon and Magnon-Phonon Couplings in the Thermodynamic Description of Materials: An Ab Initio Approach
Information is Not Knowledge
Lattice Excitations in Magnetic Alloys: Recent Advances in Ab Initio Modeling of Coupled Spin and Atomic Fluctuations
Mixed-space Approach to Phonons Involving Vibration-Induced Dipole-Dipole Interactions
Non-harmonic Modelling of Materials
Orbitally-driven Giant Phonon Anharmonicity in SnSe
Phonon-Induced Charge Transfer and Electron-Phonon Interaction in FeTi
Phonon Anharmonicity in Silicon from 100 to 1500 K
Phonon Density of States and Dispersion Relations: Thermodynamics & Elasticity from Inelastic X-Ray Scattering
Phonon Dynamics and Vibrational Entropy of bcc Fe at Elevated Temperatures
Phonons and Bonding in Information Storage Phase Change Materials
Reduced Elastic Anisotropy of Cementite at Moderate Temperatures from Nonharmonic Effects
Temperature Dependent Phonon Anharmonicity in Elementary and Martensite Systems
The Origin of Entropy in Materials
The Topology of Fast Li-ion Conductors
Thermodynamic Properties and Vibrational Dynamics of Pt and Fe Nanoparticles: Size, Shape, Support, and Adsorbate Effects
Thermodynamics and Thermal Transport Near Lattice Instabilities
Thermodynamics of Multicomponent Alloys: Beyond the Binary Approximation
Ultrafast Dynamics of Excited Electrons in Materials
Vibrational Entropies of Liquids and Glasses
Vibrational Entropy and Chemical Configurations: Experimental Quantification and Their Correlation
X-ray and Neutron Scattering Studies of Lattice Vibrations and Thermodynamic Phase Stability in Vanadium Dioxide

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