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Meeting 2016 TMS Annual Meeting & Exhibition
Symposium Hume-Rothery Award Symposium: Thermodynamics of Materials
Presentation Title X-ray and Neutron Scattering Studies of Lattice Vibrations and Thermodynamic Phase Stability in Vanadium Dioxide
Author(s) John D Budai, Jiawang Hong, Olivier Delaire, Michael Manley, Chen Li, Jonathan Tischler, Ayman Said, Bogdan Leu, Douglas Abernathy, Eliot Specht, Lynn Boatner
On-Site Speaker (Planned) John D Budai
Abstract Scope Vanadium dioxide is a strongly correlated material that exhibits a metal-insulator transition (MIT) coupled with a structural transition just above room temperature. To shed light on mechanisms controlling changes in electrical and structural properties, we have combined x-ray and neutron inelastic and diffuse scattering measurements with first principles molecular dynamics calculations. We find good agreement between experimental measurements and theoretical predictions, and the results help identify physical mechanisms driving the MIT. Our studies reveal that changes in the lattice dynamics across the transition are responsible for most of the total entropy change, that is, the entropy change is dominated by vibrational rather than electronic contributions. In addition, we observe strongly anharmonic phonons across a wide region of reciprocal space in the metallic phase, and conclude that these short-lived, low-energy phonons are responsible for thermodynamically stabilizing the metallic phase at high temperatures. Supported by Materials Sciences and Engineering Division, U.S. DOE-BES.
Proceedings Inclusion? Planned: A print-only volume


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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