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About this Abstract
Meeting 2026 TMS Annual Meeting & Exhibition
Symposium Chemistry and Physics of Interfaces
Presentation Title An atomistic study on the oxygen diffusion in WO3 Grain Boundaries
Author(s) Samuel Wagers, Adib Samin
On-Site Speaker (Planned) Samuel Wagers
Abstract Scope This work presents a new embedded atom method (EAM) potential for tungsten trioxide (WO₃) fit to structural and mechanical data for multiple phases. The resulting potential is used compute equations of state and assess phase stability. Oxygen vacancy migration through hopping events is studied near grain boundaries through a combination of parallel replica dynamics (PRD) and nudged elastic band (NEB) calculations to construct an energy profile and assess the mechanisms involved in diffusion. The potential is also used to assess various grain boundary structures in the cubic phase and their fracture behavior.
Proceedings Inclusion? Planned:
Keywords Mechanical Properties, Modeling and Simulation, Thin Films and Interfaces

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