Grain boundary engineering (GBE) plays an important role in the design of new
polycrystalline materials with enhanced mechanical properties. This approach has been …

The segregation of transition metal elements to grain boundaries in steels plays a critical
role in determining their cohesion. Here, we investigate the segregation, co-segregation …

The segregation of solute atoms at grain boundaries (GBs) can strongly impact the structural
and functional properties of polycrystals. Yet, due to the limited availability of simulation tools …

The phenomenological interplay in the segregation of phosphorus (P) and transition metal
(TM) elements at grain boundaries (GBs) in steels has long been suspected to be the main …

Solute segregation at grain boundaries (GBs) is known to have a profound impact on
material properties, and as such is becoming routinely used as an element in alloy design …

Substantial disagreement exists for segregation energies between experimentally measured
and first principles calculated values. To resolve this standing issue, we computed …

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 …

The vibrational contributions to the energetics of grain boundary segregation are calculated
for binary Ni polycrystals with solutes of Pd, Pt, Ag, Au and Cu. The computational challenge …

The local variation of grain boundary atomic structure and chemistry caused by segregation
of impurities influences the macroscopic properties of polycrystalline materials. Here, the …

In this study first-principles calculations are used to investigate the corrosion mechanism of
liquid metal embrittlement (LME) by lead-bismuth eutectic (LBE) at grain boundary (GB) in …