The adhesion feature of graphene on metal substrates is important in graphene synthesis, transfer and applications, as well as for graphene-reinforced metal matrix composites. We investigate the adhesion energy of graphene nanosheets (GNs) on iron substrate using molecular dynamic (MD) simulations. Two Fe–C potentials are examined as Lennard–Jones (LJ) pair potential and embedded-atom method (EAM) potential. For LJ potential, the adhesion energies of monolayer GN are 0.47, 0.62, 0.70 and 0.74 J/m² on the iron {110}, {111}, {112} and {100} surfaces, respectively, compared to the values of 26.83, 24.87, 25.13 and 25.01 J/m² from EAM potential. When the number of GN layers increases from one to three, the adhesion energy from EAM potential increases. Such a trend is not captured by LJ potential. The iron {110} surface is the most adhesive surface for monolayer, bilayer and trilayer GNs from EAM potential. The results suggest that the LJ potential describes a weak bond of Fe–C, opposed to a hybrid chemical and strong bond from EAM potential. The average vertical distances between monolayer GN and four iron surfaces are 2.0–2.2 Å from LJ potential and 1.3–1.4 Å from EAM potential. These separations are nearly unchanged with an increasing number of layers. The ABA-stacked GN is likely to form on lower-index {110} and {100} surfaces, while the ABC-stacked GN is preferred on higher-index {111} surface. Our insights of the graphene adhesion mechanics might be beneficial in graphene growing, surface engineering and enhancement of iron using graphene sheets.

Based on the principle of grain refinement caused by the second-phase particles, a phase field model was built to describe the recrystallization process in the ZK60 alloy system with Y added under applied stress between temperatures 573 and 673 K for 140 min duration. The simulation of grain growth with second phase particles and applied stress during annealing process on industrial scale on the condition of real time-space was achieved. Quantitative analysis was carried out and some useful laws were revealed in ZK60 alloy system. The second phase particles had a promoting effect on the grain refinement, however the effect weakened significantly when the content exceeded 1.5%. Our simulation results reveal the existence of a critical range of second phase particle size of 0.3–0.4 μm, within which a microstructure of fine grains can be obtained. Applied stress increased the grain coarsening rate significantly when the stress was more than 135 MPa. The critical size of the second phase particles was 0.4–0.75 μm when the applied stress was 135 MPa. Finally, a microstructure with a grain size of 11.8–13.8 μm on average could be obtained when the second phase particles had a content of 1.5% and a size of 0.4–0.75 μm with an applied stress less than 135 Mpa after 30 min annealing at 573 K.

The effect of microstructure on the onset strain and rate of deformation-induced martensitic transformation (DIMT) in Q&P steel is studied by a mean-field micromechanics model, in which the residual austenite (RA) and primary martensite (M) phases are treated as elastoplastic particles embedded into the ferrite (F) matrix. The results show that when the volume fraction of the RA increases with a constant fraction of the M, the onset strain of DIMT increases and transformation rate decreases, in contrast to the case of the RA fraction effect with a fixed F fraction. Increasing the volume fraction of the M postpones the DIMT, regardless of the corresponding change from the RA or F fraction, which is similar to the effect of the RA fraction with the constant M but to a higher degree. Conversely, when increasing the fraction of the matrix F, the onset strain of DIMT increases and the rate decreases, and the effect is greater when the corresponding fraction change comes from the M rather than from the RA. Moreover, when the aspect ratio of the RA increases, the onset strain of DIMT decreases with a gradual increase in transformation rate, in agreement with the experimental observation that the equiaxial austenite is more stable in Q&P steels. However, the aspect ratio effect of the M is opposite to that of the RA, indicating that the lath-shaped primary martensite could protect the austenite from DIMT.

A phase-field model was established to simulate the refinement effect of different morphological factors of second-phase particles such as Al₂O₃ on the grain growth of AZ31 magnesium alloy during equal channel angular pressing (ECAP) in realistic spatiotemporal evolution. The simulation results agreed well with limited existing experimental data for the ECAP-processed AZ31 magnesium alloy and were consistent with the law of Zener. Simulations were performed to evaluate the influences of the fraction, size, distribution, and shape of incoherent second-phase particles. The simulation results showed that during high-temperature ECAP processes, the addition of 2 wt.% Al₂O₃ particles resulted in a strong refinement effect, reducing the grain size by 28.7% compared to that of the alloy without the particles. Nevertheless, when the fraction of particles was greater than 4 wt.%, adding more particles had little effect. In AZ31 Mg alloy, it was found that second-phase particles should have a critical size of 0.5–0.8 μm for the grain refinement effect to occur. If the size is smaller than the critical size, large particles will strongly hinder grain growth; in contrast, if the size is larger than the critical size, large particles will exhibit a weaker hindering effect than small particles. Moreover, the results showed that the refinement effect increased with increasing particle fraction located at grain boundaries with respect to the total particle content. However, the refinement effect was less pronounced when the fraction of particles located at boundaries was greater than 70%. Further simulations indicated that spherical second-phase particles hindered grain growth more than ellipsoid particles and much more than rod-shaped particles when the volume fraction of reinforcing particles was 2%. However, when the volume fraction was greater than 8%, rod-shaped particles best hindered grain growth, and spherical particles exhibited the weakest effect.