Interactions of impurity interstitial atoms with dislocations may play an important role in
strengthening of structural materials as well as in other phenomena like hydrogen …

Segregation of light elements can profoundly affect the energies and cohesive properties of
grain boundaries. First-principles calculations have been performed to determine the carbon …

First-principles calculations of the Σ5 (310) grain boundary in Fe with B, C and P were
performed to reveal the mechanism of P-caused embrittlement and de-embrittling effect of B …

Grain boundaries, the two-dimensional defects between differently oriented crystals, tend to
preferentially attract solutes for segregation. Solute segregation has a significant effect on …

Grain boundary (GB) segregation can drastically affect both the thermal stability and fracture
strength of nanocrystalline metals. Underlying physics of the correlation between the above …

Many physical and mechanical properties of metallic alloys are sensitive to the formation
and migration of crystal defects such as vacancies, dislocations, stacking faults, and grain …

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

The physical and mechanical properties of a Σ 5 (310)[001] symmetrical tilt grain boundary
(STGB) in body centred cubic (bcc) Fe are investigated by means of ab initio calculations …

Entropy‐stabilized oxide (ESO) research has primarily focused on discovering
unprecedented structures, chemistries, and properties in the single‐phase state. However …

Grain boundaries often develop faceted morphologies in systems for which the interfacial
free energy depends on the boundary inclination. Although the mesoscale thermodynamic …