In this study we investigate Zn liquid metal embrittlement at Fe grain boundaries (GBs) by
employing ab initio density functional theory (DFT) simulations. We consider three different …

Grain boundary segregation is of increasing importance for stabilizing nanocrystalline
alloys, and while segregation is typically modeled as a scale-independent phenomenon, at …

In alloys, solute segregation at grain boundaries is classically attributed to three driving
forces: a high solution enthalpy, a high size mismatch, and a high difference in interfacial …

Solute segregation in materials with grain boundaries (GBs) has emerged as a popular
method to thermodynamically stabilize nanocrystalline structures. However, the impact of …

Defect engineering provides access to a much larger range of material properties and is
particularly necessary when designing any high-defect density material such as …

The segregation of solute atoms at grain boundaries (GBs) can profoundly impact the
structural properties of metallic alloys, and induce effects that range from strengthening to …