The structural properties, elastic anisotropy, electronic structures and work function of D0₂₂-type Al₃TM (TM = Sc, Ti, V, Y, Zr, Nb, La, Hf, Ta) are studied using the first-principles calculations. The results indicate that the obtained formation enthalpy and cohesive energy of these compounds are in accordance with the other calculated values. It is found that the Al₃Zr is the most thermodynamic stable compound. The mechanical property indexes, such as elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and Vickers hardness are systematically explored. Moreover, the calculated universal anisotropic index, percent anisotropy and shear anisotropic factors of D0₂₂-type Al₃TM are analyzed carefully. It demonstrates that the shear modulus anisotropy of Al₃La is the strongest, while that of Al₃Ta is the weakest. In particular, the density of states at Fermi level is not zero, suggesting that these phases have metal properties and electrical conductivity. More importantly, the mechanisms of correlation between hardness and Young’s modulus are further explained by the work function. Finally, the experimental design proves that D0₂₂-Al₃Ta has an excellent strengthening effect.

The effects of Al–Ti–C and La on the fluidity of a ZL205A alloy after separate and combined addition were studied by conducting a fluidity test. The fluidity of the ZL205A alloy first increased and then decreased with the increasing addition of Al–Ti–C and La; it peaked at 0.3% and 0.1% for Al–Ti–C and La, respectively. The combined addition of Al–Ti–C and La led to better fluidity, which increased by 74% compared with the base alloy. The affecting mechanism was clarified through microstructure characterization and a DSC test. The heterogeneous nucleation aided by Al–Ti–C and La, the number of particles in the melt, and the evolution of the solidification range all played a role. Based on the evolution of the fluidity and grain size, the optimal levels of Al–Ti–C and La leading to both high fluidity and small grain size were identified.

To systematically investigate the diffusion behavior of Fe/Cu bimetallic materials and the influence of the Ni element on the diffusion and mechanical properties of the Fe/Cu bimetallic interface, the diffusion distance, diffusion coefficient, and strain–stress process based on molecular dynamics (MD) calculations and experimental testing were analyzed. All simulation results indicated that the liquid Cu matrix had a higher diffusion coefficient but hardly diffused into the Fe matrix, and the solid Fe matrix had a smaller diffusion coefficient but diffused deep into the Cu matrix at the same temperature. Compared with the initial state, the addition of nickel atoms to the Cu matrix favored the improvement of the diffusion coefficient and the diffusion distance of Fe/Cu bimetallic materials. Moreover, we found that the diffusion distance and the yield strength simultaneously increased and then decreased with the increase in Ni atoms, which is in agreement with the experimental test results. These improvements in the diffusion and mechanical properties were attributed to the enrichment of Ni atoms at the interface, but excessive Ni content resulted in deteriorated properties. Finally, our research described the enhancement mechanism of the addition of nickel atoms to the Fe/Cu bimetallic diffusion system. An analysis of the contributions of the diffusion distance, the diffusion coefficient, and the yield strength revealed that the diffusion properties of nickel atoms play an important role in Fe/Cu bimetallic materials.

The influence of the sub-nano Ni₃P and Cu₃P phases on the microstructure, mechanical properties, and strengthening mechanism of Cu–20Pb–5Sn-xP (x = 0,0.05,0.1,0.3,0.5) alloy were discussed under the addition of P to obtain a new Pb–Sn bronze alloy applying for bimetallic cylinder block. The results showed that the tensile strength and hardness of the Pb–Sn bronze alloy increase with the P contents, while the elongation increased first and then decreased. The main strengthen mechanism was that sub-nano Ni₃P and Cu₃P phases dispersed in the matrix, hindering the movement of dislocations during deformation. Additionally, the grain refinement also contributed to the improvement of mechanical properties. The Ni₃P phase is easier to form than the Cu₃P phase. And it is easier to combine with the matrix and more stable. The Ni₃P and Cu₃P phases were studied by using different characterization techniques, such as OM, SEM, EDS, XRD, TEM and First-principles, Phase diagram calculation method. When P is added to the alloy, the Ni₃P phase first appears in the alloy, and when the P content increases to more than 0.3 wt%, the Cu₃P phase begins to appear. This is because the Ni₃P phase is easier to form than the Cu₃P phase and is more stable. Only after part of P reacts with Ni dissolved in copper to form Ni₃P, the remaining P and Cu can form Cu₃P.

Al/Fe bimetals prepared by a compound casting method, combining the excellent properties of both the Al alloy and the ductile cast iron, exhibit great potential for application in achieving engine weight reduction. However, the problem of insufficient interfacial bonding ability because of the difference in thermophysical properties of Al and Fe is particularly prominent. Therefore, in this work, the electrodeposited Cu coating on the surface of the Fe matrix was used as the interlayer of Al/Fe bimetal fabricated by coupling hot-dipping with compound casting to solve the above problem. The effect of Cu interlayer thickness on the interfacial microstructure and shear strength of bimetal was investigated. The experimental results showed that the shear strength up to 77.65 MPa in regard to Al/Fe bimetal with a 5 μm Cu interlayer was obtained. No Cu element was detected at the interface of bimetal regardless of the thickness of the Cu interlayer. The diffusion behavior of the Cu atom at the interface and the influence of the Cu layer at the atomic scale on diffusion reaction and the Al/Fe interface were further revealed by combining first-principle and molecular dynamics calculations. The simulation results revealed that the Cu layer gradually dissolved into an Al alloy at 750 °C, thereby promoting the diffusion reaction of the Al/Fe interface. Meanwhile, the protective role of the Cu layer against oxidation on the surface of the Fe matrix was confirmed. As a result, the interfacial bonding performance was enhanced when the Cu interlayer was introduced.