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Ab Initio Studies of High-Pressure Transformations in β-MnO2
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Yu-Juan LI1, Xiang WU2, Shan QIN1, Zi-Yu WU2
Chinese Journal of High Pressure Physics | 2006, 20(3) : 285 - 290
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Chinese Journal of High Pressure Physics | 2006, 20(3): 285-290
Ab Initio Studies of High-Pressure Transformations in β-MnO2
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Yu-Juan LI1, Xiang WU2, Shan QIN1, Zi-Yu WU2
Affiliations
  • 1.Department of Geology, Peking University, Beijing 100871, China
  • 2.Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China
Published: 2006-09-05
Outline
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First-principle calculations of MnO2 polymorphisms (rutile-type, CaCl2-type and pyrite-type) have been carried out with the full potential linearized augmented plane wave (FPLAPW) method. Through the calculations, we predict that the rutile-type MnO2 can transform to CaCl2-type at 5 GPa, and then transform to pyrite-type at 20 GPa. Furthermore, we summary the characteristic of several rutile-structure metal dioxide phases transformation under high pressure and conclude that the group Ⅳ element dioxides have similar sequence of the phase transition. In general, the pressure induced phase transformations of these group Ⅳ element dioxide take place at lower pressure with the increase of cations radii and decrease of the value of bulk moduli.

ab initio  /  rutile-type structure  /  manganese dioxide  /  pressure-induced phase transition
李玉娟, 巫翔, 秦善, 吴自玉. β-MnO2高压相的从头计算模拟. 高压物理学报, 2006 , 20 (3) : 285 -290 .
Yu-Juan LI, Xiang WU, Shan QIN, Zi-Yu WU. Ab Initio Studies of High-Pressure Transformations in β-MnO2[J]. Chinese Journal of High Pressure Physics, 2006 , 20 (3) : 285 -290 .
Year 2006 volume 20 Issue 3
19
5
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  • Receive Date:2005-09-09
  • Online Date:2026-11-01
  • Published:2006-09-05
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  • Received:2005-09-09
  • Revised:2005-12-13
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Affiliations
    1.Department of Geology, Peking University, Beijing 100871, China
    2.Beijing Synchrotron Radiation Facility, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China
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表12种不同金属材料的力学参数
科
Family
属数
Number of
genus
种数
Number of
species
占总种数比例
Percentage of
total species (%)
属
Genus
种数
Number of
species
占总种数比例
Percentage of total
species (%)
鹅膏菌科Amanitaceae 2 11 5.26 鹅膏菌属 Amanita 10 4.78
小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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