In this study, density functional theory was used to investigate the AlnMgn (n = 2–12) clusters on a microscopic scale. The stable structure of clusters was determined and used as the interaction energies parameter in Wilson equation to deepen the activity prediction of the Wilson equation. The properties of Mg2 and Al2 dimers calculated by using ab initio molecular dynamics were compared with experimental data to verify the reliability of the method. By characterizing the cluster structure, the average binding energy, fragmentation energy, second–order energy difference, vertical ionization potential, vertical electron affinity, chemical hardness, HOMO–LUMO gaps, and distribution of the Al–Mg clusters were determined. With an increase in the cluster size, the symmetry of the Al–Mg clusters decreased, and Al atoms gradually gathered at the center of the cluster, whereas Mg atoms were distributed on the surface of the cluster, which tended to combine with Al atoms. Clusters with even numbers were generally more stable than the adjacent odd–numbered clusters. In particular, the thermodynamic stability of the Al4Mg4 cluster was prominent and was considered as an ideal object to calculate the interaction energies in the activity prediction of Al–Mg alloys.
Considering the low resource utilisation rate and high environmental pollution afflicting the current technology for extracting Li from spodumene ore, this report proposes a clean process for the vacuum carbothermal reduction of spodumene ores for Li extraction, ferrosilicon alloy preparation, and alumina recovery. Thermodynamic analysis indicated that vacuum conditions can significantly promote the carbothermic reduction of spodumene ores and that the initial reaction temperature can be reduced by 480 K when an environmental pressure of 20 Pa is applied. According to the experimental results, two important factors in the above procedure are the reduction temperature and reduction time. When the reduction temperature was 1648 K and the reduction time 3 h, the reduction rate of Li in the spodumene ore exceeded 90%. Furthermore, the ferrosilicon alloy and alumina slag could be effectively separated from the reduction residue. The thermodynamic equilibrium simulation of the reduction process was combined with the experimental results to assess the vacuum carbothermal reduction mechanism of spodumene ores. Compared with the existing Li extraction approach, this method has the advantages of a straightforward process flow, almost zero waste water/waste residue production, environmental compatibility, and increased resource exploitation. Based on the above, this work provides new insights for advancing the conventional technology used for Li extraction from spodumene ores.
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