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Updated: Jun 3, 2026

Phase Diagram Characterization Using Magnetic Beads as Liquid Carriers
Published on: September 4, 2015
Coulomb-potential-dependent decohesion of Magnéli phases
Thomas Reeswinkel1, Denis Music, Jochen M Schneider
1Materials Chemistry, RWTH Aachen University, Aachen, Germany. reeswinkel@mch.rwth-aachen.de
Abstract:
Transition metal oxide Magnéli phases are traditionally described as crystallographic shear structures. Some of these phases feature a layered crystal structure based on deformed metal-oxygen octahedra. Here, we describe the correlation between structure, decohesion energies and elastic properties of WO(3), ReO(3), MoO(2), VO(2), V(2)O(5) and TiO(2) using ab initio calculations. Decohesion energies and elastic constants C(44) are inversely proportional to the original distance between the cleaved layers and correspond to the screened Coulomb potential. This can be understood based on the electronic structure. The bond strength decreases rapidly as the distance is increased, resulting in weak coupling between the layers, which in turn causes the formation of easily plastically deformable structures.
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