Dresden 2026 – scientific programme
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FM: Fachverband Funktionsmaterialien
FM 11: Poster Session Functional Materials
FM 11.19: Poster
Tuesday, March 10, 2026, 18:00–20:30, P4
Polymorph Stability and Mo Substitution in WO3 — •HIran Kankanamge1, Susanne Susanne2,1,3, and Anna Grünebohm1 — 1Scale-bridging simulations of functional composites, Interdisciplinary Centre For Advanced Materials Simulation (ICAMS), Ruhr-University Bochum, Universitätsstr. 150, 44801 Bochum, Germany — 2Applied Quantum Materials, Institute for Energy and Materials Processes (EMPI), Faculty of Engineering, University of Duisburg*Essen, Forsthausweg 2, 47057 Duisburg, Germany — 3Research Center Future Energy Materials and Systems (RC FEMS), University of Duisburg*Essen, Forsthausweg 2, 47057 Duisburg, Germany
Mixed molybdenum-tungsten oxides offer tunable electrochromic and catalytic properties [1]. Pure WO3 exhibits several polymorphs separated by only a few meV·atom−1 [2], leaving the structural trends in MoxW1−xO3 insufficiently resolved. As a baseline for substitution, we use first-principles calculations to reassess the stability of the main WO3 polymorphs and recover the characteristic low-energy grouping of the β, γ, and ε phases.
Building on these optimized structures, the focus of this work is to introduce molybdenum across all phases and trace how composition modifies the energy landscape, octahedral tilting, and relative phase preferences. The resulting trends are compared with experimental observations on mixed Mo-W oxides [1] to evaluate their consistency and refine the microscopic picture of phase competition within the Mo-W-O system.
[1] H.-J. Lunk and H. Hartl, ChemTexts 9, 5 (2023).
[2] H. Hamdi et al., Phys. Rev. B 94, 245124 (2016).
Keywords: WO3; polymorph stability; Mo substitution; first-principles calculations; phase competition