The electronic structures of three types of lattice defects in pyrites （i.e., As-substituted, Co-substituted, and intercrystalline Au py-rites） were calculated using the density functional theory （DFT）. In additio...The electronic structures of three types of lattice defects in pyrites （i.e., As-substituted, Co-substituted, and intercrystalline Au py-rites） were calculated using the density functional theory （DFT）. In addition, their band structures, density of states, and difference charge density were studied. The effect of the three types of lattice defects on the pyrite floatability was explored. The calculated results showed that the band-gaps of pyrites with Co-substitution and intercrystalline Au decreased significantly, which favors the oxidation of xanthate to dix-anthogen and the adsorption of dixanthogen during pyrite flotation. The stability of the pyrites increased in the following order： As-substituted 〈 perfect 〈 Co-substituted 〈 intercrystalline Au. Therefore, As-substituted pyrite is easier to be depressed by intensive oxidi-zation compared to perfect pyrite in a strongly alkaline medium. However, Co-substituted and intercrystalline Au pyrites are more difficult to be depressed compared to perfect pyrite. The analysis of the Mulliken bond population and the electron density difference indicates that the covalence characteristic of the S Fe bond is larger compared to the S S bond in perfect pyrite. In addition, the presence of the three types of lattice defects in the pyrite bulk results in an increase in the covalence level of the S Fe bond and a decrease in the covalence level of the S S bond, which affect the natural floatability of the pyrites.展开更多
This paper reports on a molecular dynamics study of structural rearrangements in a copper nanocrystal during nucleation of plastic deformation under uniaxial tension. The study shows that the resulting nucleation of p...This paper reports on a molecular dynamics study of structural rearrangements in a copper nanocrystal during nucleation of plastic deformation under uniaxial tension. The study shows that the resulting nucleation of partial dislocations on the free surface and their glide occurs through local fcc→bcc→hcp transformations via consistent atomic displacements. We propose an atomic model for the generation of dislocations and twins based on local reversible fcc→bcc→fcc transformations, with the reverse one proceeding through an alternative system. The model gives an insight into possible causes and mechanisms of the generation of partial dislocations and mechanical twins in two and more adjacent planes of plastically deformed nanocrystals. The obtained data allow a better understanding of how plasticity is generated in nanostructured materials.展开更多
基金supported by the National Natural Science Foundation of China (No.u0837602)
文摘The electronic structures of three types of lattice defects in pyrites （i.e., As-substituted, Co-substituted, and intercrystalline Au py-rites） were calculated using the density functional theory （DFT）. In addition, their band structures, density of states, and difference charge density were studied. The effect of the three types of lattice defects on the pyrite floatability was explored. The calculated results showed that the band-gaps of pyrites with Co-substitution and intercrystalline Au decreased significantly, which favors the oxidation of xanthate to dix-anthogen and the adsorption of dixanthogen during pyrite flotation. The stability of the pyrites increased in the following order： As-substituted 〈 perfect 〈 Co-substituted 〈 intercrystalline Au. Therefore, As-substituted pyrite is easier to be depressed by intensive oxidi-zation compared to perfect pyrite in a strongly alkaline medium. However, Co-substituted and intercrystalline Au pyrites are more difficult to be depressed compared to perfect pyrite. The analysis of the Mulliken bond population and the electron density difference indicates that the covalence characteristic of the S Fe bond is larger compared to the S S bond in perfect pyrite. In addition, the presence of the three types of lattice defects in the pyrite bulk results in an increase in the covalence level of the S Fe bond and a decrease in the covalence level of the S S bond, which affect the natural floatability of the pyrites.
基金supported by the Russian Science Foundation(Project No.17-19-01374)
文摘This paper reports on a molecular dynamics study of structural rearrangements in a copper nanocrystal during nucleation of plastic deformation under uniaxial tension. The study shows that the resulting nucleation of partial dislocations on the free surface and their glide occurs through local fcc→bcc→hcp transformations via consistent atomic displacements. We propose an atomic model for the generation of dislocations and twins based on local reversible fcc→bcc→fcc transformations, with the reverse one proceeding through an alternative system. The model gives an insight into possible causes and mechanisms of the generation of partial dislocations and mechanical twins in two and more adjacent planes of plastically deformed nanocrystals. The obtained data allow a better understanding of how plasticity is generated in nanostructured materials.
