Graphene is a two-dimensional crystal in which sp2-hybridized carbon atoms have valence bonds with three neighbors. Theoretically, other two-dimensional carbon structures were predicted, in...

A molecular dynamics (MD) simulation method is used to investigate the effect of grain boundary (GB) segregation on the deformation behavior of bicrystals of equiatomic nanoscale CoCrCuFeNi high-entropy alloy (HEA). The deformation mechanisms during shear and tensile deformation at 300 K and 100 K are analyzed. It is revealed that upon tensile deformation, the stacking fault formation, and twinning are the main deformation mechanisms, while for the shear deformation, the main contribution to the plastic flow is realized through the GB migration. The presence of the segregation at GBs leads to the stabilization of GBs, while during the shear deformation of the nanoscale CoCrCuFeNi HEA without the segregation at GBs, GBs are subject to migration. It is found that the GB segregation can differently influence the plasticity of the nanoscale CoCrCuFeNi HEA, depending on the elemental composition of the segregation layer. In the case of copper and nickel segregations, an increase in the segregation layer size enhances the plasticity of the nanoscale CoCrCuFeNi HEA. However, an increase in the thickness of chromium segregations deteriorates the plasticity while enhancing maximum shear stress. The results obtained in this study shed light on the development of HEAs with enhanced mechanical properties via GB engineering.

In the study, the combined molecular dynamics and Monte Carlo (MD/MC) simulation was used to investigate the short-range ordering effect on tensile deformation of bicrystals with grain boundaries (GBs) Σ3(1$\overline{1}$2)[110]. Three different equiatomic high-entropy alloys, namely, ZrTiNbV, ZrTiNbTa and ZrTiNbHf, were considered. The tensile loading at 300K was applied in the direction perpendicular to the GBs’ planes. The stress–strain response as well as the structure evolution of the alloys with initial random distribution of atoms were compared with results obtained for the corresponding materials relaxed during the MD/MC procedure. It was revealed that the distribution of atoms in the alloys significantly affects the deformation process. Ordered clusters of Nb atoms are able to suppress the dislocation sliding and twin formation increasing the yield strength of ZrTiNbV. On the contrary, in ZrTiNbTa, the twinning mechanism is dominant in the case of the ordered structure due to the absence of Nb clusters and the presence of areas enriched with Zr atoms, which ease nucleation of dislocations and twins. Since Hf decreases the stability of the body-centered cubic lattice, the main deformation mechanism of ZrTiNbHf is the stress-induced phase transition; however, Nb clusters inside grains of the relaxed alloy slightly delay this process.

In a recent experimental work, as a result of severe plastic deformation, a non-equilibrium solid solution was obtained despite the very limited solubility of zirconium (Zr) in aluminum (Al). This opens up a new path in the development of heat-treatable alloys with improved electrical and mechanical properties, where mechanically dissolved elements can form intermetallic particles that contribute to precipitation strengthening. In the present study, molecular dynamics simulations were performed to better understand the process of mechanical dissolution of Zr within an Al model, with Zr atoms segregated along its grain boundaries. Stress–strain curves, radial distribution functions, and mechanisms of plastic deformation and dissolution of Zr in Al were analyzed. It is revealed that orientation of the grain boundary with segregation normal to the shear direction promotes more efficient mixing of alloy components compared to its parallel arrangement. This happens because in the second case, grain boundary sliding is the main deformation mechanism, and Zr tends to remain within the interfaces. In contrast, the involvement of dislocations in the case of normal orientation of grain boundaries with Zr segregation significantly contributes to deformation and facilitates better dissolution of Zr in the Al matrix. The findings obtained can provide new insights considering the role of texture during mechanical alloying of strongly dissimilar metals.