Ab initio molecular dynamics calculation and vacuum distillation experimental study on the interaction mechanism of PbS–FeS

An important way to obtain PbS and FeS is the thermal decomposition of Jamesonite. However, the mechanism of PbS–FeS interaction is unknown. In order to explore the separation effect of PbS and FeS, thermodynamic calculation, dynamic simulation and vacuum distillation experiments were used to explore the interaction mechanism of PbS and FeS. The decomposition and volatilization temperatures of PbS and FeS were obtained by thermodynamic calculation. The difference of saturated vapor pressure indicates that there is a tendency of separation between them. The ab initio molecular dynamics method was used to calculate the density of states of PbS and FeS at different temperatures, indicating that the FeS(114) structure is more stable than the PbS(200) structure, and the Pb–S bond is easier to break than the Fe–S bond at the same temperature. The experimental results of vacuum distillation show that the volatilization temperature of PbS is much lower than that of FeS, and FeS can only volatilize into the gas phase at a higher temperature. The theoretical calculation method is consistent with the experimental results, which shows that the thermodynamic calculation and dynamic simulation methods are reliable in predicting the volatilization and separation of crystal structures. The interaction mechanism between PbS and FeS was explored from the theoretical point of view to provide theoretical guidance for vacuum distillation experiment.