Transmission electron microscope (TEM) and high resolution transmission electron microscope (HRTEM) analyses have been performed on omphacite from ultra-high pressure (UHP) eclogites at the locality of Shima, Dabie Mo...Transmission electron microscope (TEM) and high resolution transmission electron microscope (HRTEM) analyses have been performed on omphacite from ultra-high pressure (UHP) eclogites at the locality of Shima, Dabie Mountains, China. TEM reveals that the microstructures consist dominantly of dislocation substructures, including free dislocations, loops, tiltwalls, dislocation tangles and subboundaries. They were produced by high-temperature ductile deformation, of which the main mechanism was dislocation creep. Antiphase domain (APD) boundaries are common planar defects; an age of 470 ± 6 Ma for UHP eclogite formation has been obtained from the equiaxial size of APDs in ordered omphacites from Shima, coincident with ages given by single-zircon U-Pb dating (471 ± 2 Ma). HRTEM reveals C2/c and P2/n space groups in different parts of one single omphacite crystal, and no exsolution is observed in the studied samples, which is attributed to rapid cooling. It is suggested that the UHP eclogites underwent a long period of annealing at high temperatures, followed by relatively rapid cooling. These data provide valuable information for the formation and exhumation mechanism of UHP eclogites in the Dabie high-pressure (HP) and UHP metamorphic belt.展开更多
α-PbO2-type TiO2 （TiO2-Ⅱ） is an important index mineral for ultrahigh-pressure metamorphism. After the discovery of a natural high-pressure phase of titanium oxide with α-PbO2- structure in omphacite from coesite...α-PbO2-type TiO2 （TiO2-Ⅱ） is an important index mineral for ultrahigh-pressure metamorphism. After the discovery of a natural high-pressure phase of titanium oxide with α-PbO2- structure in omphacite from coesite-bearing eclogite at Shima in the Dabie Mountains, China, a nanoscale （〈2 nm） α-PbO2-type TiO2 has been identified through electron diffraction and high-resolution transmission electron microscopy in coesite-bearing jadeite quartzite at Shuanghe in the Dabie Mountains. The crystal structure is orthorhombic with lattice parameters a = 4.58×10-1 nm, b = 5.42×10-1 nm, c = 4.96×10-1 nm and space group Pbcn. The analysis results reveal that ruffle {011}R twin interface is a basic structural unit of α-PbO2-type TiO2. Nucleation of α-PbO2-type TiO2 lamellae is caused by the displacement of one half of the titanium cations within the {011}R twin slab. This displacement reduces the Ti-O-Ti distance and is favored by high pressure. The identification of α- PbO2-type TiO2 in coesite-bearing jadeite quartzite from Shuanghe, Dabie Mountains, provides a new and powerful evidence of ultrahigh-pressure metamorphism at 4--7 GPa, 850℃-900℃, and implies a burial of continental crustal rocks to 130-200 kilometers depth or deeper. The α-PbO2-type TiO2 may be a useful indicator of the pressure and temperature in the diamond stability field.展开更多
Hydrogen incorporation is critical for explaining defect energies, structure parameters and other physical characteristics of minerals and understanding mantle dynamics. This work analyzed the hydrogen complex defects...Hydrogen incorporation is critical for explaining defect energies, structure parameters and other physical characteristics of minerals and understanding mantle dynamics. This work analyzed the hydrogen complex defects in jadeite by the plane-wave pseudo-potential method based on density functional theory, and optimized the atomic positions and lattice constants in all configurations （different defective systems）. Incorporation mechanisms considered for hydrogen （H） in jadeite include： （1） hydrogen incorporating with the 02 site oxygen and coexisting with M2 vacancy; （2） one H atom combined with an AI atom replacing Si in tetrahedron; （3） 4H atoms directly replacing Si in tetrahedron and （4） 3H atoms replacing Al on the M1 site. The four incorporation mechanisms mentioned above form the corresponding VNa-Hi, Alsi-Hi, Vsi-4Hi and VAr3Hi point defects. The molecular dynamics simulation to the ideal, VNa-Hi, Alsi-Hi, Vsi-4Hi and VAr3Hi point defects under the P-T conditions of 900 K, 2 GPa, the Vsa-Hi and Alsi-Hi point defects under different pressures at T = 900 K, and Alsj-Hj point defects under different temperatures at P = 3 GPa was performed to examine the preferential mode of hydrogen incorporation in jadeite by means of first-principles calculations. The calculations show that the averaged O-H bond-length in the hydrogen point defects system decreased in the order of Alsi-Hi, VNa-HI, Vsl-4Hf and VAI-3Hi. VNa-HI complex defects result in a contraction of the jadeite volume and the presence of Alsi-Hi, Vsi-4H~ and VAI-3Hi defects could increase the superceli volume, which is the most obvious in the VAt-3Hi defects. The energy of formation of Also-HI and VA[-3HI complex defects was much lower than that of other defect systems. The VAI-3Hi defects system has the lowest energy and the shortest O-H bond-length, suggesting that this system is the most favorable. The analytical results of vacancy formation energy, O-H bond- length, and the stability of the hydrogen defects in jadeite have suggested that the preferred hydration incorporation mode in jadeite is VAI-3Hi complex defect.展开更多
基金This work was supported by the Research Fund for the Doctoral Program of Higher Education of China(Project No.9349101)National Natural Science Foundation of China grants 49572146 and 49872069.
文摘Transmission electron microscope (TEM) and high resolution transmission electron microscope (HRTEM) analyses have been performed on omphacite from ultra-high pressure (UHP) eclogites at the locality of Shima, Dabie Mountains, China. TEM reveals that the microstructures consist dominantly of dislocation substructures, including free dislocations, loops, tiltwalls, dislocation tangles and subboundaries. They were produced by high-temperature ductile deformation, of which the main mechanism was dislocation creep. Antiphase domain (APD) boundaries are common planar defects; an age of 470 ± 6 Ma for UHP eclogite formation has been obtained from the equiaxial size of APDs in ordered omphacites from Shima, coincident with ages given by single-zircon U-Pb dating (471 ± 2 Ma). HRTEM reveals C2/c and P2/n space groups in different parts of one single omphacite crystal, and no exsolution is observed in the studied samples, which is attributed to rapid cooling. It is suggested that the UHP eclogites underwent a long period of annealing at high temperatures, followed by relatively rapid cooling. These data provide valuable information for the formation and exhumation mechanism of UHP eclogites in the Dabie high-pressure (HP) and UHP metamorphic belt.
文摘α-PbO2-type TiO2 （TiO2-Ⅱ） is an important index mineral for ultrahigh-pressure metamorphism. After the discovery of a natural high-pressure phase of titanium oxide with α-PbO2- structure in omphacite from coesite-bearing eclogite at Shima in the Dabie Mountains, China, a nanoscale （〈2 nm） α-PbO2-type TiO2 has been identified through electron diffraction and high-resolution transmission electron microscopy in coesite-bearing jadeite quartzite at Shuanghe in the Dabie Mountains. The crystal structure is orthorhombic with lattice parameters a = 4.58×10-1 nm, b = 5.42×10-1 nm, c = 4.96×10-1 nm and space group Pbcn. The analysis results reveal that ruffle {011}R twin interface is a basic structural unit of α-PbO2-type TiO2. Nucleation of α-PbO2-type TiO2 lamellae is caused by the displacement of one half of the titanium cations within the {011}R twin slab. This displacement reduces the Ti-O-Ti distance and is favored by high pressure. The identification of α- PbO2-type TiO2 in coesite-bearing jadeite quartzite from Shuanghe, Dabie Mountains, provides a new and powerful evidence of ultrahigh-pressure metamorphism at 4--7 GPa, 850℃-900℃, and implies a burial of continental crustal rocks to 130-200 kilometers depth or deeper. The α-PbO2-type TiO2 may be a useful indicator of the pressure and temperature in the diamond stability field.
基金supported by the National Natural Science Foundation of China (grants No.41172051 and 41472042)the Specialized Research Fund for the Doctoral Program of Higher Education of China (grant No.20060491504)
文摘Hydrogen incorporation is critical for explaining defect energies, structure parameters and other physical characteristics of minerals and understanding mantle dynamics. This work analyzed the hydrogen complex defects in jadeite by the plane-wave pseudo-potential method based on density functional theory, and optimized the atomic positions and lattice constants in all configurations （different defective systems）. Incorporation mechanisms considered for hydrogen （H） in jadeite include： （1） hydrogen incorporating with the 02 site oxygen and coexisting with M2 vacancy; （2） one H atom combined with an AI atom replacing Si in tetrahedron; （3） 4H atoms directly replacing Si in tetrahedron and （4） 3H atoms replacing Al on the M1 site. The four incorporation mechanisms mentioned above form the corresponding VNa-Hi, Alsi-Hi, Vsi-4Hi and VAr3Hi point defects. The molecular dynamics simulation to the ideal, VNa-Hi, Alsi-Hi, Vsi-4Hi and VAr3Hi point defects under the P-T conditions of 900 K, 2 GPa, the Vsa-Hi and Alsi-Hi point defects under different pressures at T = 900 K, and Alsj-Hj point defects under different temperatures at P = 3 GPa was performed to examine the preferential mode of hydrogen incorporation in jadeite by means of first-principles calculations. The calculations show that the averaged O-H bond-length in the hydrogen point defects system decreased in the order of Alsi-Hi, VNa-HI, Vsl-4Hf and VAI-3Hi. VNa-HI complex defects result in a contraction of the jadeite volume and the presence of Alsi-Hi, Vsi-4H~ and VAI-3Hi defects could increase the superceli volume, which is the most obvious in the VAt-3Hi defects. The energy of formation of Also-HI and VA[-3HI complex defects was much lower than that of other defect systems. The VAI-3Hi defects system has the lowest energy and the shortest O-H bond-length, suggesting that this system is the most favorable. The analytical results of vacancy formation energy, O-H bond- length, and the stability of the hydrogen defects in jadeite have suggested that the preferred hydration incorporation mode in jadeite is VAI-3Hi complex defect.
