Temperature dependency of structure and order evolution in 2D confined oxide films grown on Al substrates using reactive molecular dynamics

• We performed molecular dynamics simulations by using Reactive Force Field method to study the impact of temperature on the structure, topology and order given in terms of configurational entropy of 2D-confined oxide film formed upon thermal oxidation of bare Al surfaces. The presence of O-O connections in 2D-confined oxide films has little impact on Al-O bond length and more pronounced one for coordination of atomic sites. The pentacoordinated Al sites and a random network of oxygen ions in the growing ultrathin oxide film promote the structural disorder. Amorphous structure forms with violated stoichiometry and reduced molar density of the 2Dconfined films.

Ämnesord

NATURVETENSKAP  -- Kemi -- Oorganisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)

Nyckelord

Aluminum

Modelling studies

Amorphous structures

Passive film

Oxidation

Oxide coating

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