ProgramMaster Logo
Conference Tools for Materials Science & Technology 2019
Register as a New User
Submit An Abstract
Propose A Symposium
Presenter/Author Tools
Organizer/Editor Tools
About this Abstract
Meeting Materials Science & Technology 2019
Symposium Phase Transformations in Ceramics: Science and Applications
Presentation Title First principles investigation into the phase stability and enhanced hardness of TiN-ScN and TiN-YN alloys
Author(s) Vijaya Adhikari, Nathan J. Szymanski, Indiras Khatri, Daniel Gall, Sanjay V. Khare
On-Site Speaker (Planned) Sanjay V. Khare
Abstract Scope We study the phase stability, mechanical properties, and electronic structure of two ceramic systems, Ti1-xScxN and Ti1-xYxN, using first principles methods. Owing to the similarity in ionic radii and electronegativities of Ti and Sc, exothermic mixing is predicted in Ti1-xScxN, with four ordered intermetallic phases lying on the convex hull: TiScN2, TiSc8N9, TiSc9N10, and Ti3Sc2N5. These structures form layered rocksalt-type configurations displaying enhanced hardness due to strong d-p hybridization. In contrast, Ti1-xYxN exhibits endothermic mixing resulting from the mismatched properties of Ti and Y. We report phase diagrams for each system, showing Ti3Sc2N5 to be stable throughout a wide range of temperatures and concentrations. This compound achieves a hardness of 27.3 GPa, which is higher than the end members TiN and ScN, making it suitable for hard coatings. Our analysis reveals high hardness to be attributed to increased 3d eg occupation, decreased 3d t2g occupation, and low volume. NSF funded.
Proceedings Inclusion? Definite: At-meeting proceedings


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

Questions about ProgramMaster? Contact