There are several facets of aluminum when it comes to sustainability. While it helps to save
fuel due to its low density, producing it from ores is very energy-intensive. Recycling it shifts …

To fill the gap between accurate (and expensive) ab initio calculations and efficient atomistic
simulations based on empirical interatomic potentials, a new class of descriptions of atomic …

For 35 years, ab initio molecular dynamics (AIMD) has been the method of choice for
modeling complex atomistic phenomena from first principles. However, most AIMD …

Low-temperature decomposition of supersaturated solid solution into unfavorable
intergranular precipitates is a long-standing bottleneck limiting the practical applications of …

High strength aluminum alloys are widely used but their strength is reduced as nano-
precipitates coarsen rapidly in medium and high temperatures, which greatly limits their …

A small amount of Zr and Ta are added to aluminium-copper (Al-Cu) alloys, and the
evolution of strengthening phases with multi-step heat-treatment and their stability after …

We present an extensive first-principles database of solute-vacancy, homoatomic,
heteroatomic solute-solute, and solute-solute-vacancy binding energies of relevant alloying …

Phase transitions are a common phenomenon in condensed matter and act as a critical
degree of freedom that can be employed to tailor the mechanical or electronic properties of …

Excess vacancies play crucial roles in the precipitation of age-hardening precipitates in
aluminium alloys, but their spatial evolution across grains during heat treatments is less …

Combining first-principles accuracy and empirical-potential efficiency for the description of
the potential energy surface (PES) is the philosopher's stone for unraveling the nature of …