Abstract
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.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
ZHANG Qi-xiu, ZHAO Qin-sheng. Metallurgy of molybdenum and tungsten [M]. Beijing: Metallurgical Industry Press, 2005: 59–61. (in Chinese)
WANG Lei, GUO Pei-min, PANG Jian-ming, LUO Lin-geng, ZHAO Pei. Phase change and kinetics of vacuum decomposition of molybdenite concentrate [J]. Vacuum, 2015, 116: 77–81.
BLANCO E, SOHN H Y, HAN G, HAKOBYAN K Y. The kinetics of oxidation of molybdenite concentrate by water vapor [J]. Metall Mater Trans B, 2007, 38(4): 689–693.
LI Dong-sheng, DAI Yong-nian, YANG Bin, LIU Da-chun, DENG Yong. Purification of indium by vacuum distillation and its analysis [J]. Journal of Central South University, 2013, 20(2): 337–341.
JIANG Wen-long, DENG Yong, YANG Bin, LIU Da-chun, DAI Yong-nian, XU Bao-qiang. Application of vacuum distillation in refining crude indium [J]. Rare Met, 2013, 32(6): 627–631.
KONG Xiang-feng, YANG Bin, XIONG Heng, LIU Da-chun, XU Bao-qiang. Removal of impurities from crude lead with high impurities by vacuum distillation and its analysis [J]. Vacuum, 2014, 105:17–20.
YUAN Hai-bin, YANG Bin, XU Bao-qiang, YU Qing-chun, FENG Yue-bin, DAI Yong-nian. Aluminum production by carbothermochlorination reduction of alumina in vacuum [J]. Trans Nonferrous Met Soc China, 2010, 20(8): 1505–1510.
CHEN Jie. Studies on vacuum decomposition of molybdenite concentrate [D]. Kunming: Kunming University of Science and Technology, 2009: 16–49. (in Chinese)
WANG Lei, GUO Pei-min, PANG Jian-ming, ZHAO Pei. Thermodynamic analysis of vacuum decomposition process of molybdenum concentrate [J]. The Chinese Journal of Nonferrous Metals, 2015, 25(1): 190–196. (in Chinese)
ZHANG Wen-qin, RAN Xiao-rong, ZHAO Hai-tao, WANG Li-chang. The nonmetallicity of molybdenum clusters [J]. J Chem Phys, 2004, 121(16): 7717–7724.
LEI Xue-ling. Theoretical study of small Mo clusters and molecular nitrogen adsorption on Mo clusters [J]. Chin Phys B, 2010, 19(10): 17103.
BAI Yu-lin, CHEN Xiang-rong, YANG Xiang-dong, LU Peng-fei. Structures of small sulfur clusters Sn (n=2–8) from Langevin molecular dynamics methods [J]. Acta Phys Chim Sin, 2003, 19(12): 1102–1107.
MURUGAN P, KUMAR V, KAWAZOE Y, OTA N. Understanding the structural stability of compound Mo-S clusters at sub-nanometer level Mater [J]. Trans, 2007, 48(4): 658–661.
MURUGAN P, KUMAR V, KAWAZOE Y, OTA N. Ab initio study of structural stability of Mo-S clusters and size specific stoichiometries of magic clusters [J]. J Phys Chem A, 2007, 111(14): 2778–2782.
WU Ni, ZHANG Chang-fu, ZHOU Qi, HUANG Xin, ZHANG Yong-fan, DING Kai-ning, WANG Bin. DFT study on the electronic and structural properties of MoS6 -/0 clusters [J]. Chinese J Struc Chem, 2013, 32(7): 1046–1054.
LIU Da-chun, CHEN Xiu-min, LI Dian-jun, WANG Fei, LUO Xiao-gang, YANG Bin. Simulation of MoS2 crystal structure and the experimental study of thermal decomposition [J]. J Mol Struct, 2010, 980(1–3): 66–71.
BUKER D O. Process for thermal dissociation of molybdenum U.S. Patent No. 3,966,459. [P]_1976.
KONG Xiang-feng, YANG Bin, XIONG Heng, KONG Ling-xin, LIU Da-chun, XU Bao-qiang. Thermodynamics of removing impurities from crude lead by vacuum distillation refining [J]. Trans Nonferrous Met Soc China, 2014, 24(6): 1946–1950.
DAI Yong-nian, YANG Bin. Vacuum metallurgy of nonferrous metal [M]. Beijing: Metallurgical Industry Press, 2009: 38–40. (in Chinese)
ZHOU Yue-zhen, LU Yong, LIU Da-chun, CHEN Xiu-min, LI Wei, XU Jun-jie. Geometries, stabilities, and electronic properties of MomSn (m+n≤8) clusters [J]. The Chinese Journal of Nonferrous Metals, 2015, 25(8): 2251–2258. (in Chinese)
DELLEY B. An all-electron numerical method for solving the local density functional for polyatomic molecules [J]. J Chem Phys, 1990; 92(1): 508–517.
PERDEW J P, WANG Yue. Pair-distribution function and its coupling-constant average for the spin-polarized electron gas [J]. Phys Rev B, 1992, 46(20): 12947.
SEGALL M D, LINDA P J D, PROBERT M J, PICKARD C J, HASNIP P J, CLARK S J, PAYNE M C. First-principles simulation: Ideas, illustrations and the CASTEP code [J]. J Phys: Condens Matter, 2002, 14(11): 2717–2744.
NOSE S. A unified formulation of the constant temperature molecular dynamics methods [J]. J Chem Phys, 1984, 81(1): 511–519.
ANDERSEN H C. Molecular dynamics simulations at constant pressure and/or temperature [J]. J Chem Phys, 1980, 72(4): 2384–2393.
AHMED A, WU Jiang-tao. Critical anomaly and finite size scaling of the self-diffusion coefficient for Lennard Jones fluids by nonequilibrium molecular dynamic simulation [J]. Chin Phys B, 2011, 20(10): 106601.
GAO Song, WANG Fei, HE Dong-qi, ZHANG Shou-yu, BAO Shang-lian. An efficient non-iterative algorithm to estimate the apparent diffusion coefficient of water molecules in the magnetic resonance diffusion imaging experiments [J]. Chin Sin Bull, 2014, 59(8): 734–739.
LI Liang, TIAN Yang, LIU Da-chun, ZHOU Hou-jun, DAI Yong-nian, YANG Bin. Pretreatment of lead anode slime with low silver by vacuum distillation for concentrating silver [J]. Journal of Central South University, 2013, 20(3): 615–621.
Author information
Authors and Affiliations
Corresponding author
Additional information
Foundation item: Projects(1202271, 51104078) supported by the National Natural Science Foundation of China; Project(IRT1250) supported by the Program for Innovative Research Team in University of Ministry of Education of China
Rights and permissions
About this article
Cite this article
Zhou, Yz., Lu, Y., Liu, Dc. et al. Volatilization behaviors of molybdenum and sulfur in vacuum decomposition of molybdenite concentrate. J. Cent. South Univ. 24, 2542–2549 (2017). https://doi.org/10.1007/s11771-017-3667-6
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11771-017-3667-6