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Meeting 2016 TMS Annual Meeting & Exhibition
Symposium Hume-Rothery Award Symposium: Thermodynamics of Materials
Presentation Title Inclusion of Phonon-Phonon and Magnon-Phonon Couplings in the Thermodynamic Description of Materials: An Ab Initio Approach
Author(s) Jörg Neugebauer, Albert Glensk, Fritz Kormann, Blazej Grabowski, Tilmann Hickel
On-Site Speaker (Planned) Jörg Neugebauer
Abstract Scope A key requirement in developing systematic approaches to explore and predict materials properties is the availability of accurate computational tools determining free energies at finite temperatures. A critical step towards this goal is the ability to accurately describe all relevant excitation mechanisms such as phonons, magnons, excited electrons. For many scientifically and technologically important materials the various excitation mechanisms are not adiabatically decoupled but non-adiabatic couplings become critical and need to be included. In the talk we will show how novel sampling strategies in the atomic configuration space together with techniques to address the spin-degrees of freedom including spin-quantization in magnetic materials allow an unbiased and accurate determination of all relevant temperature dependent free energy contributions. The flexibility and the predictive power to describe these complex excitation and coupling mechanisms will be discussed for selected materials such as ultra-high strength steels, magnetic shape memory alloys or light-weight alloys.
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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