Blar i SINTEF Open på emneord "DFT"
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Data on atomic structures of precipitates in an Al-Mg-Cu alloy studied by high resolution transmission electron microscopy and first-principles calculations
(Peer reviewed; Journal article, 2021) -
The effects and behaviour of Li and Cu alloying agents in lean Al-Mg-Si alloys
(Peer reviewed; Journal article, 2016)We show how replacing a fraction of Mg with Li in a lean Al-Mg-Si alloy gives comparable strength and enhanced temperature stability. Replacing solute with smaller amounts of Cu and Li also improves thermal stability and ... -
Elastic and thermodynamic properties of the major clinker phases of Portland cement: Insights from first principles calculations
(Peer reviewed; Journal article, 2021)Portland based cement is one of the most popular materials used in the civil and construction applications. Reliable computational methods to provide an insight into the underlying mechanics of the major phases of this ... -
Nanocomposites of few-layer graphene oxide and alumina by density functional theory calculations
(Peer reviewed; Journal article, 2016)The atomistic and electronic structure and oxygen stoichiometry of nanocomposites between alumina and graphene oxide were investigated by density functional theory calculations. The nanocomposite was described as interfaces ... -
The Role of Grain Boundary Precipitates during Intergranular Fracture in 6xxx Series Aluminium Alloys
(Peer reviewed; Journal article, 2021)During ageing, 6xxx aluminium alloys will develop a microstructure characterised by needle-shaped Mg/Si-rich precipitates in the bulk, precipitate-free zones along the grain boundaries and larger Mg/Si-rich precipitates ...