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

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.

Mots clés

ReaxFF Molecular Dynamic Ti/CuO

Domaines

Physique [physics]

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final.pdf (1.31 Mo)

Origine	Fichiers produits par l'(les) auteur(s)

Carole Rossi : Connectez-vous pour contacter le contributeur

https://laas.hal.science/hal-04070041

Soumis le : vendredi 14 avril 2023-19:03:19

Dernière modification le : lundi 20 novembre 2023-11:44:23

Dates et versions

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

Identifiants

HAL Id : hal-04070041 , version 1
DOI : 10.1039/D3CP00032J

Citer

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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