Dynamic Simulation of the Thermal Decomposition of Pyrite Under Vacuum
The ultrasoft pseudopotential plane wave method is applied to dynamic simulation of the thermal decomposition mechanism of FeS2 under vacuum.The FeS2(100),(111),and(210)surface relaxation and the geometric and electronic structure of the reactants and products are calculated.The results indicate that FeS2(100)is the most preferred surface to dissociate and also the most common cleavage surface.The thermal decomposition mechanism of FeS2 is explained by dynamic simulation on a micro stratum: in general,the S-Fe bond gradually elongated until it fractured,the S-S bond strengthened gradually,the S-Fe bond was cleaved to form S,the force is relatively weaker between different layers,and thermal decomposition occurred easily between the layers.Simultaneously,the intermediate products,such as FexSy,were formed.Evidence of Fe pyrolysis into Fe metal was not found,and the intermediate products decomposed further.The contributions of the p and d orbitals of Fe increased,whereas that of the s orbital decreased.The contributions of the s and p orbitals of S decreased.The results obtained from FeS2 thermal decomposition experiments under vacuum and differential thermal analysis—thermogravimetry are consistent with the results of calculation and simulation.
JIUSHUAI DENG SHUMING WEN XIUMIN CHEN YONGJUN XIAN DANDN WU
Faculty of Land Resource Engineering,Kunming University of Science and Technology,Kunming 650093,P.R National Engineering Laboratory for Vacuum Metallurgy,Kunming University of Science and Technology,K
国内会议
大连
英文
380-389
2016-09-24（万方平台首次上网日期，不代表论文的发表时间）