Jayani Kalahe

Biography

Jayani Kalahe is a postdoctoral researcher at the University of North Texas in Denton, Texas, USA. She received a B.Sc. (Hons) in Physics from the University of Peradeniya, Sri Lanka, and a Ph.D. in Materials Science and Engineering from the University of North Texas. Her doctoral work was carried out under the supervision of Prof. Jincheng Du and focused on “The Effects of Composition and Temperature on Interfacial Reactions and Corrosion of Aluminosilicate Glasses from Reactive Molecular Dynamics Simulations”, providing new insights into complex mechanisms of glass-water interactions.

She has authored or co-authored more than ten peer-reviewed publications and presented her work at several international conferences in glass science. In 2024, Jayani completed a research internship at AGC Inc. in Yokohama, Japan, where she conducted a comparative study on glass modeling with universal machine learning potentials, utilizing M3GNET, MACE, and CHGNET.

Jayani was awarded first prize in the student poster competition at the 2023 Glass & Optical Materials Division (GOMD) Annual Meeting for her project on interfacial reactions in sodium aluminosilicate glasses. She also received the Editor’s Choice recognition from the Journal of the American Ceramic Society in 2024 for her work on sodium iron phosphate nuclear waste glasses. She has been an active member of ACerS since 2020.
She is currently working on the crystal morphology of monazite and the interfacial structures of monazite crystals with iron phosphate nuclear waste glasses, employing molecular dynamics simulations. Her expertise spans glass and materials modeling, data analysis, and machine learning applications in glass science.

Abstract

Title: Structure-Property Relationships of Iron Phosphate Nuclear Waste Glasses: MD Simulations and QSPR Analysis

Iron phosphate glasses are highly durable and versatile, ideal for immobilizing nuclear wastes. Understanding their composition and properties is crucial for optimization in nuclear waste management and other applications. Molecular dynamics (MD) simulations have been invaluable in elucidating their structures, revealing how Fe2O3 content, alkali concentrations, and iron redox ratios affect network connectivity and glass properties. Structural analyses highlight the roles of P5+ and Fe3+, with P-O and Fe-O bond distances aligning well with experimental values. Higher Fe2O3 levels enhance connectivity through more P-O-Fe linkages, reduce non-bridging oxygens, and shift from Q1 and Q2 to polymerized Q4 units. Alkali modifiers associate with Fe3+, while Fe2+ disrupts P-O-P bonds, depolymerizing the network. Mechanical properties and glass transition temperatures show monotonic trends with increasing Fe2O3. QSPR analyses correlate MD structural features with glass properties. Data from over 30 glasses identify descriptors like Fe-O-P linkage density and modified Fnet parameters as effective predictors of density, elastic moduli, and dissolution rates. These insights underline the critical roles of glass formers, modifiers, and redox conditions in shaping iron phosphate glasses, advancing their design for nuclear waste management and other applications.