The pressure dependence of the yield stress in solute strengthened aluminium alloys is investigated by first principle calculations. The solute elements studied are magnesium, silicon and copper. A fixed boundary cluster model is employed to calculate the interaction energies between the edge disloc...

The EMMC Roadmap defines a path forward for materials modelling and digitalisation of materials sciences. It is the culmination of five years of knowledge‐ and experience‐gathering, by the EMMC, on the needs of European materials industry in the modelling field. The EMMC Roadmap acknowledges the sig...

Crystal structures of hybrid precipitates have been analysed by atomic-resolution scanning transmission electron microscopy in an aged Al–Cu–Mg–Si alloy. A new unique hybrid precipitate (UHP) has been found as rod-shaped discrete particles along 100 in bulk aluminium matrix. The UHP consists of a co...

The structure of Calcium-Silicate-Hydrate (C-S-H) and the effect of variations in its water content have been investigated using density functional theory (DFT) calculations. Trends for calculated densities as a function of hydration are in good agreement with experimental values, and in line with w...

A multiscale modelling framework, especially for corrosion modelling, requires not only robust computational tools but also an efficient datacentric architecture for handling information exchange at different modelling scales. Different computational solvers require and produce data in different pro...

First-principles virtual tensile and shear test calculations have been performed to Al(0 03 ¯)//-AlFeSi(0 0 1) and Al(01 ¯ 4)//Fe 4 Al 13 (1 01 ¯) interfaces by the ab initio pseudo potential density functional theory method. Work of separation, ultimate tensile strength and shear str...