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Meeting MS&T24: Materials Science & Technology
Symposium Thermodynamics of Materials in Extreme Environments
Presentation Title Atomic-Scale Structural Analysis of Metastable Zirconia
Author(s) Maik K. Lang, Alexandre Solomon, Eric O'Quinn, Gianguido Baldinozzi, Juejing Liu, Xiaofeng Guo, Joerg Neuefeind, Christina Trautmann, Rodney C Ewing
On-Site Speaker (Planned) Maik K. Lang
Abstract Scope Phases that exist beyond their thermodynamic fields of stability are important to emerging technologies. Metastable phases are prevalent in far-from-equilibrium processing approaches and often exhibit desirable chemical and physical properties. However, there is limited understanding of the atomic-scale structural mechanisms that allow metastable phases to be recovered to ambient conditions. Metastability plays an important role in the synthesis of different zirconia (ZrO2) polymorphs. We utilized a state-of-the-art analytical approach with neutrons from the world’s most intense pulsed neutron source to investigate the atomic-scale recovery process and the structural properties of the metastable tetragonal phase. Grain-size reduction to the nanometer range and bombardment with high-energy (GeV) ions were used to prepare this metastable form of zirconia. We show in this presentation that the formation of a hierarchical network of nanoscale domains of lower symmetry, separated by domain walls, is the underlying structural mechanism that provides the pathway to the metastable state.

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Generalized Approach for Rapid Entropy Calculation of Liquids and Solids
A Thermodynamic Equation of Motion for Coupled Transport in Magnetite
An Investigation of the Structure-Property Relations of Tunnel Structured Oxides
Atomic-Scale Structural Analysis of Metastable Zirconia
Computationally Guided Synthesis of MXenes by Dry Selective Extraction
Defect Thermodynamics and Its Role in the Irradiation Response of Nuclear Fuels
Dissipative Kinetic Models: Do we Require Deeper Understanding of Local Thermodynamics?
Electrochemical Determination of Thermodynamic Properties of Ni(II) in FLiNaK Molten Salt
Expanding Metastability Beyond Glasses and Undercooled States in Metals
Exploring Actinide Molten Salts with Density Functional Theory
Hase-Field Model of Solid Stoichiometric Compounds and Solution Phases
Implementing Models for High-Throughput CALPHAD Modeling of Molten Salts with Uncertainty Quantification
Magnetic Properties of Non-Crystalline Ho2Ti2O7 Pyrochlore Prepared by Far-From-Equilibrium Processing
Molten Salt Calorimetry for Molten Salt Nuclear Reactors
Non-Ideal Mixing in Entropy Stabilized Oxides
Predictive Modeling of the Structure and Thermodynamics of Molten Salts
Quantifying the Athermal Effect of Electric Current on Solid-Solid Phase Transformation of Titanium
Thermochemistry of RE2O3-P2O5 Systems
Thermodynamic Characteristics of Special Alloys of the Ti-Al system Formed During the Synthesis Process
Thermodynamic Modeling During Synthesis in Ni-Al and Ti-Al Systems
Thermodynamic Modeling of Molten Salt for Nuclear Applications: Challenges and Opportunities

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