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The interactions among impurity components in Si-based solution are the important thermodynamic parameters for the purification of silicon materials. A ?same concentration? method was used to determine the activity interaction coefficients of Fe to B and Al to B in the silicon solution. Fe and Al were respectively dissolved into the binary Si-B solution at 1723 K with the holding time of 5 h, 7 h, 9 h, and 11 h. The equilibrium concentrations of Fe, B in the Si-B-Fe system and Al, B in the Si-B-Al system were determined. The interaction coefficients of Fe to B and Al to B were obtained by fitting the solubility data of B, Fe, and Al. The solubility relationships between B and [%Fe], and between B and [%Al] were obtained, respectively. It was found by the SEM and EPMA pictures of the samples that the third component Fe or Al added to the binary Si-B solution was alloyed, which verifies the accuracy of the experimental determination results. The significance of the activity interaction coefficient of B on boron removal from industrial silicon was analyzed.

Thermodynamic calculation, ab initio molecular dynamics (AIMD) and vacuum decomposition experiments were performed to study the volatilization behaviors of Mo and S from molybdenite concentrate by vacuum decomposition. In thermodynamic calculation, starting decomposition temperatures of reactions were calculated, and saturated vapor pressures of Mo, S and MoS2 were also analyzed. In AIMD, geometries of the S n (n≤8), Mo m (m≤8) and Mo m S n (m+n≤8) clusters have been optimized using density functional theory (DFT) with generalized gradient approximation (GGA). And these clusters were simulated in DFT with Cambridge Sequential Total Energy Package (CASTEP) code of Material Studio software. Structures and stabilities of these clusters before and after molecular dynamics simulations were discussed, and diffusion coefficients were also calculated. In vacuum decomposition experiments, relationship between heat preservation time and volatilization rate of Mo and S was obtained, while the constant temperature and chamber pressure were 1823 K and 5–35 Pa, respectively. Above all, both the theoretical and experimental results showed that volatilization behaviors of Mo and S during vacuum decomposition process of molybdenite concentrate were as follows: Mo could partly evaporate into the condensate in the form of clusters, and S could easily evaporate into the condensate.

In this work, new experimental vapor–liquid equilibrium (VLE) data of lead-antimony alloy (Pb-Sb alloy) in vacuum distillation are reported. The activity coefficients of components of Pb-Sb alloy were calculated by using the NRTL model. The calculated average relative deviations were ±0.1425 and ±0.2433 pct, and the average standard deviations were ±0.0009 and ±0.0007, respectively, for Pb and Sb. The VLE phase diagrams, such as the temperature composition (T-x) and pressure composition (P-x) diagrams of Pb-Sb alloy in vacuum distillation were predicted based on the NRTL model and VLE theory. The predicted results are consistent with the new experimental data indicating that VLE phase diagrams obtained by this method are reliable. The VLE phase diagrams of alloys will provide an effective and intuitive way for the technical design and realization of recycling and separation processes. The VLE data may be used in separation processes design, and the thermodynamic properties as the key parameters in specific applications.

AlN chlorination route, in the present work, was proposed to extract Aluminum from aluminum nitride under vacuum. Density functional theory (DFT) were implemented to study the interaction of AlCl 3 molecule and AlN ( 10 1 ¯ 0 ) surface. The results of DFT indicate that chemisorbed AlCl 3 adsorption configuration was observed on the clean AlN ( 10 1 ¯ 0 ) surface after structure optimization, and adsorbed AlCl molecules were generated after 1 ps dynamic simulation time. The phase and composition of condensate were examined by means of XRD and EDS. It was found that 97.76 wt% of Al metal was obtained in the experiment B (in the presence of AlCl 3 ), however, no condensate was collected in the experiment A (without AlCl 3 ) at 1760 K under pressure of average 60 Pa. The results show that AlN chlorination route is an alternative Al production method from aluminum nitride.

A novel process that the combination of vacuum decomposition and acid leaching was proposed. The influence of distillation times, diameter and thickness of the feeding material on the mass fraction of Molybdenum (Mo) and sulphur (S) in residual was investigated. The influence of leaching temperature, leaching time, concentration of hydrochloric acid solution, and ratio of liquid to solid on leaching rates of Mo and S in acid leaching process was also investigated. Due to the fact that SO2 emission happening in the long process of traditional molybdenum metallurgy could be avoided in this novel method, this combination process was environmentally-friendly. Molybdenum powder was obtained through handling molybdenite concentrate under the optimal condition parameters, and the mass fraction of Mo reached 98.29 wt%. So it’s feasible to produce molybdenum powder from molybdenite concentrate by using this new method.

In this research, thermodynamic analysis and CASTEP package of the Material Studio program which is based on density functional theory (DFT) formalism were used to study the carbothermic-chlorination (AlCl3) reaction of Al2O under vacuum. Thermodynamic calculations indicated that AlCl(g) can be generated by carbothermic-chlorination process at 1760K and 60Pa. The interaction of Al2O and AlCl3 with C showed that the chemical adsorption of Al2O and AlCl3 did take place on C(001) crystal plane, at the same time, new chemical bond have been formed between Al atom dissociated from Al2O and Cl atom dissociated from AlCl3 molecule. The result, after 1ps dynamics simulation, indicated that adsorbed AlCl and CO molecules have been generated in Al2O-AlCl3-C system, and they would escape from C surface after a longer period of dynamics simulation time. It means that the reaction of Al2O and AlCl3 with C can be carried out under given constraint condition.