Mg-Zn alloys form the basis of a wide variety of commercial light-weight Mg alloys due to
their precipitation hardenability, biocompatibility, and low cost. Despite significant progress …

First-principles density functional calculations are used to study the nucleation and stability
of L12-ordered precipitates in Al–Sc–Li alloys. For dilute Al alloys, there are three possible …

Traditional first-principles calculations excel at providing formation energies at absolute
zero, but obtaining thermodynamic information at nonzero temperatures requires suitable …

Mixed-space cluster expansion (MSCE), a first-principles method to simultaneously model
the configuration-dependent short-ranged chemical and long-ranged strain interactions in …

First principles density functional theory was used to determine the ZnO preferred
orientation. We report that the (21¯ 1¯ 0)-oriented ZnO surface is more stable than others …

Although modern computer codes based on density functional theory (DFT) allow the
reliable prediction of many surface properties, they often cannot be applied, when the …

We describe a simple method to determine, from ab initio calculations, the complete
orientation dependence of interfacial free energies in solid-state crystalline systems. We …

Today, calculations based on density functional theory (DFT) allow us to study a number of
metal alloy properties, as eg formation enthalpies, or electronic and elastic properties of …

We present a simple and general method to generate a set of basis functions suitable for
parametrizing the anisotropy of a given physical property in the presence of symmetry …