Article Dans Une Revue Philosophical Magazine Année : 2024

Threshold displacement in the tungsten-carbon system

Résumé

Threshold displacement energies (Ed) of carbon and tungsten in tungsten carbide (WC), W2C, tungsten and diamond are predicted using molecular dynamics. The spatial dependence of Ed is probed by considering a geodesic projection of a symmetrically distinct arc of crystallographic directions for each lattice site. Further, the definition of threshold displacement is explored by making the distinction between atomic displacement (E_d^disp) and defect formation (E_d^def). Predicted values of E_d^def compare favourably to experimental observations for tungsten and tungsten carbide. Results confirm that E_d^def and E_d^disp are strongly structure dependent. Differences between E_d^disp and E_d^def are commensurate with rapid defect recombination within the timeframe of the simulations for some species and structures but not universally. The probability of displacement and defect formation as a function of primary knock-on energy is also reported. Previously developed models for the average displacement of the primary knock-on atom based on kinetic energy and momentum dependent drag terms are generally found to provide a useful level of approximation. Anisotropy is investigated and again results highlight differences between structures.
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cea-04904972 , version 1 (21-01-2025)

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Matthew Jackson, Paul Fossati, Yan Than Ren, Robin W. Grimes. Threshold displacement in the tungsten-carbon system. Philosophical Magazine, 2024, 104 (21), pp.959-976. ⟨10.1080/14786435.2024.2372826⟩. ⟨cea-04904972⟩
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