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In this paper, The structures and properties changes for single unit cell of alumina, Al-O-C compounds and aluminium carbide were simulated by first principles method. According to theoretical calculation results, alumina carbothermal reductions with coal and charcoal separately used as reductant were carried out under vacuum. The major equations in carbonthermal reduction reduced to three general equations by reaction temperature; the sequence for each substance which formed in reductions was Al4O4C→Al2OC→Al4C3

In this study, the vapor-liquid phase equilibrium compositions of tin-silver (Sn-Ag) and tin-indium (Sn-In) alloys in vacuum distillation were predicted based on the molecular interaction volume model (MIVM) and vacuum distillation theory, which can be used to precisely estimate the separation degree and the product composition in vacuum distillation. The calculated values of activities of components in Sn-Ag and Sn-In alloys are in good agreement with experimental data, which indicates that the method is reliable and convenient due to the MIVM has a clear physical basis and can predict the thermodynamic properties of multi-component liquid alloys using only two infinite dilute activity coefficients. This study provides an effective and convenient model on which to base refining simulations for Sn-based alloys.