Journal Articles Physical Chemistry Chemical Physics Year : 2023

Initial stage of titanium oxidation in Ti/CuO thermites: a molecular dynamics study using ReaxFF forcefields

Abstract

The paper elucidates the main driving mechanisms at play during the early stage of the Ti/CuO thermite reaction using reactive forcefields in the frame of molecular dynamics calculations.
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Dates and versions

hal-04070041 , version 1 (14-04-2023)

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Hicham Jabraoui, Alain Estève, Sungwook Hong, Carole Rossi. Initial stage of titanium oxidation in Ti/CuO thermites: a molecular dynamics study using ReaxFF forcefields. Physical Chemistry Chemical Physics, 2023, 25 (16), pp.11268-11277. ⟨10.1039/D3CP00032J⟩. ⟨hal-04070041⟩
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