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将分子动力学理论应用于Al-2%Cu铝合金平衡凝固形核过程的分析中,使用分子动力学理论计算了Al-2%Cu合金平衡凝固形核处的结合能与态密度,通过对结合能、态密度以及实验结果进行比较,最终得出合金的最稳定结合结构为面心立方结构的置换固溶体及少量间隙固溶体。分子动力学理论计算结果与透射电镜分析结果相一致,充分表明了将分子动力学理论应用于金属凝固形核的分析当中是完全可行的。
The molecular dynamics theory was applied to the analysis of equilibrium solidification process of Al-2% Cu aluminum alloy. The binding energies and density of states at equilibrium solidification nucleation of Al-2% Cu alloy were calculated by molecular dynamics theory. The results show that the most stable structure of the alloy is the face-centered cubic structured substitutional solid solution and a small amount of interstitial solid solution. The results of molecular dynamics theory are consistent with the results of TEM, which fully shows that the application of molecular dynamics theory to the analysis of metal solidification nuclei is completely feasible.