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Meeting 2016 TMS Annual Meeting & Exhibition
Symposium Hume-Rothery Award Symposium: Thermodynamics of Materials
Presentation Title Reduced Elastic Anisotropy of Cementite at Moderate Temperatures from Nonharmonic Effects
Author(s) Jane Herriman, Lisa Mauger, Olle Hellman, Sally June Tracy, Matt Lucas, Jorge Munoz, John Horwath, Jackie Li, Brent Fultz
On-Site Speaker (Planned) Jane Herriman
Abstract Scope When measuring the vibrational spectra of cementite, Fe3C, with better accuracy than previously possible, we observed an unexpected stiffening of low-energy phonon branches with increasing temperature in the ferromagnetic phase. In follow-up computations, we found that the quasiharmonic approximation – the conventional model – fails to reproduce this unexpected stiffening, but constant volume calculations including finite temperature phonon-phonon interactions reproduce this effect. These results suggest that nonharmonic effects significantly impact the behavior of cementite at moderate temperatures, which may have important implications for the elastic properties of cementite: Previous computational studies suggested high elastic anisotropy on the basis of 0K calculations; this suggestion is at odds with published experimental work. The presence of nonharmonic effects at moderate temperatures potentially explains this discrepancy as the observed stiffening drives a reduction in the elastic anisotropy of cementite above 0K.
Proceedings Inclusion? Planned: A print-only volume

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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
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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
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Lattice Excitations in Magnetic Alloys: Recent Advances in Ab Initio Modeling of Coupled Spin and Atomic Fluctuations
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Orbitally-driven Giant Phonon Anharmonicity in SnSe
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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
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