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Meeting Materials Science & Technology 2019
Symposium Phase Transformations in Ceramics: Science and Applications
Presentation Title First-principles Investigation of Phonon Instabilities and Displacive Phase Transitions in CaTiO3-perovskites
Author(s) Venkateswara Manga, Thomas Zega, Krishna Muralidharan
On-Site Speaker (Planned) Venkateswara Manga
Abstract Scope Phonons in crystals are central to many materials phenomena such as structural and magnetic phase transitions, thermal transport etc. Many of the studies aimed at designing new materials by tailoring structure and chemistry investigate the interplay between lattice vibrations and chemical effects within the crystals. To this end, first-principles density functional theory offers a powerful tool to study displacive phase transitions and the underlying phonon instabilities in ceramics. Specifically, the characterization of polyhedral distortions and their re-organizations in conjunction with the analysis of anomalous phonon softening/stiffening can reveal the mechanism of the phase transitions. Further, alloying elements by modifying the local atomic-binding and structure influence the phonon-instabilites and hence the phase transitions. In this talk, we shed light on the the effect of the alloying additions (such as Al, V etc.) on the displacive phase transitions in CaTiO3-preovskite while presenting the underlying thermodynamics and lattice vibrations in these ceramics.
Proceedings Inclusion? Definite: At-meeting proceedings

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Advances in Experimental Techniques for Investigating Microstructure Dependent Phase Transformations
Avoiding Transformation-induced Cracking in ZrO2 Shape-memory Ceramics: Constraints, Surfaces and Interfaces
Changes to the Local Environment during the Entropic Phase Transformation in High Entropy Oxides
Direct Conversion of Heat to Electricity using First-order Phase Transformations in Ferroelectrics
Effect of Microstructure on Cyclic Phase Transformation Behavior in Shape Memory Zirconia
Exploring 3-D Reciprocal Space: a Powerful Tool to Answer Basic and Applied Materials Science Questions at 33BM APS
Ferroelectric Phase Transition in Tungsten Trioxide Gas Sensors
First-principles Investigation of Phonon Instabilities and Displacive Phase Transitions in CaTiO3-perovskites
First principles Investigation into the Phase Stability and Enhanced Hardness of TiN-ScN and TiN-YN Alloys
In-situ Observations of Phase Transformations on Individual Particles of a Cu/Fe Oxygen Carrier during High-temperature Oxidation and Reduction Cycles
In-situ Phase Diagram Determination of the HfO2-Ta2O5-TiO2 Ternary Up to 3000 ˚C
In-situ X-ray Characterization of Phase Evolution during Solid-state Synthesis of Multicomponent Systems
In Situ Investigation of Stress-Induced Martensitic Transformation in Granular Shape Memory Ceramics
Influence of Annealing Temperature and Time on Phase Stability and Fracture Toughness of Rare-earth Stabilized Zirconia
Investigations on the Glass Transition and Crystallisation Behavior of Glasses by Oscillatory Rheometry
Meso- and Micro-structural Design and Processing of Shape-Memory and Superelastic Bulk Ceramics
Phase Transformations in High-entropy, Lanthanide Oxides
Phase Transitions in Hollandite Oxides with Nanoscale Chemical Ordering
Precipitation in Metal-Ceramic Systems Under Reducing Conditions
Prediction of Diffusionless Phase Transformation by Determination of the Orientation Relationship, Shear, and Motif Translation with the Smallest Atom Shuffles
Pseudo-single Crystal Growth of Cobalt Dititanate, an Entropy Stabilized Compound
Reactive Texturing of Yttria and Ceria TZP in a Strong Magnetic Field
Realizing Novel Defect Ordering in Yttria Stabilized Zirconia via Ion Radiation
Single Phase Spinel Produced from Powders of Alumina and Magnesia in Reactive Flash Sintering
The Effect of Zr4+ Co-Substitution on the Phase Transition and Thermal Expansion Properties of RENbO4 Materials (RE = La3+, Dy3+, Y3+)
Thermal Expansion and Phase Transformation Mechanism in the Lanthanide Di-titanate System
Topotactic Motif and Orientation Relation Extraction for Phase Transformations from In-Situ X-ray Powder Diffraction
Unraveling Stress-induced Structure Evolution in Functional Oxides using In-situ Neutron Diffraction

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