AlP can be used as the heterogeneous nucleation substrate of primary silicon in hypereutectic Al-Si alloy to promote the nucleation of primary Si and achieve the refinement of primary Si.However,there is still a lack of research on the mechanism of heterogeneous nucleation at atomic scale.The adhesion energy,interface energy,interface con-tact angle as well as electron and bond interaction of various AlP/Si interface structures were calculated and investi-gated based on the first principles of density functional theory.The results indicate that the interface adhesion energy of AlP/Si in AlP(100)structure reaches the maximum of 4.23 J/m2,and the shortest interface equilibrium distance is 0.211 μm as well as the lowest interface energy of 0.29 J/m2.The minimum interface contact angle is 19.9°.The causes for the stability and combination mechanism of various interfaces were analyzed in detail through electron and bond cooperation,and the calculated results are consistent with the analyzed ones.
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