高压物理学报

β-MnO₂高压相的从头计算模拟

PDF下载

李玉娟 ¹ , 巫翔 ² , 秦善 ¹ , 吴自玉 ²

高压物理学报 | 2006,20(3): 285-290

收起

高压物理学报 | 2006 , 20 (3) : 285 -290

β-MnO₂高压相的从头计算模拟

全屏

李玉娟¹, 巫翔², 秦善¹, 吴自玉²

作者信息

^1.北京大学地质学系，北京　100871

^2.中国科学院高能物理研究所同步辐射室，北京　100049

通讯作者:

巫翔，男，博士，主要从事极端条件下物质结构相变的研究. E-mail：wuxiang@ihep.ac.cn

作者简介:

李玉娟（1981—），女，硕士研究生，主要从事金红石型结构氧化物的压致相变研究. E-mail：yujuan521@pku.edu.cn

Ab Initio Studies of High-Pressure Transformations in β-MnO₂

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

出版时间: 2006-09-05

文章导航

摘要

收起

基于密度泛函理论（DFT），用完全势能线性缀加平面波方法（FPLAPW）计算模拟了MnO₂的同质多相变体（金红石型结构、CaCl₂型结构、黄铁矿型结构），通过计算，预测了β-MnO₂在5 GPa时从金红石型结构转变为CaCl₂型结构，在20 GPa时进一步转变为黄铁矿型结构。另外，还总结和比较了几种金红石型结构二氧化物的压致相变特点，得出第Ⅳ主族元素的金红石型结构氧化物有很好的规律性，发生的相变序列基本一致；并随着金属阳离子半径的增大，发生相变的压力值也相应地递减，各氧化物的体积模量值相应地减小。

关键词

从头计算 / 金红石结构 / 二氧化锰 / 压致相变

Abstract

收起

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.

Key words

ab initio / rutile-type structure / manganese dioxide / pressure-induced phase transition

引用本文

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 .

基金

收起

国家自然科学基金(40272023)

参考文献

收起

文献

收起

参考文献引证文献

排序方式：

[1]

Murakami M, Hirose K, Kawamura K, et al. Post-Pervoskite Phase Transition in MgSiO₃[J]. Science, 2004, 204: 855-858.

[2]

Saxena S K, Dubrovinsky L S, Lazor P, et al. Stability of Perovskite (MgSiO₃) in the Eath's Mantle[J]. Science, 1996, 274: 1357-1359.

[3]

Andrault D, Fiquet G, Guyot F, et al. Pressure-Induced Landau-Type Transition in Stishovite[J]. Science, 1998, 282: 720-724.

[4]

Oganov A R, Price G D. Ab Initio Thermodynamics of MgSiO₃ Perovskite at High Pressures and Temperatures[J]. J Chem Phys, 2005, 122: 124501(1)-124501(6).

[5]

Chen M, Xie X D. Progress in Searching Natural High-Pressure Minerals and Its Significance in the Earth's Mantle Mineralogy[J]. Geological J China Univer, 2000, 6: 121-125. (in Chinese)

陈鸣, 谢先德. 天然高压矿物研究的新进展及其在地幔矿物学中的意义[J]. 高校地质学报, 2000, 6: 121-125.

[6]

Oganov A R, Gillan M J, Price G D. Structural Stability of Silica at High Pressures and Temperatures[J]. Phys Rev B, 2005, 71: 064104(1)-064104(2).

[7]

Prakapenka V B, Shen G, Dubrovinsky L S, et al. High Pressure Induced Phase Transformation of SiO₂ and GeO₂: Difference and Similarity[J]. J Phys Chem Solid, 2004, 65: 1537-1545.

[8]

Kuwayama Y, Hirose K, Sata N, et al. The Pyrite-Type High-Pressure Form of Silica[J]. Science, 2005, 309: 923-925.

[9]

Karki B B, Warren M C, Stixrude L, et al. Ab Initio Studies of High-Pressure Structural Transformations in Silica[J]. Phys Rev B, 1997, 55: 3465-3471.

[10]

Teter D M, Hemley R J. High Pressure Polymorphism in Silica[J]. Phys Rev Lett, 1998, 80: 2145-2148.

[11]

Haines J, Leger J M, Chateau C, et al. Structural Evolution of Rutile-Type and CaCl₂-Type Germanium Dioxide at High Pressure[J]. Phys Chem Mine, 2000, 27: 575-582.

[12]

Prakapenka V B, Dubrovinsky L S, Shen G, et al. α-PbO₂-Type High-Pressure Polymorph of GeO₂[J]. Physical Review B, 2003, 67: 132101(1)-132101(4).

[13]

Łodziana Z, Parlinski K. Ab Initio Studies of High-Pressure Transformations in GeO₂[J]. Phys Rev B, 2001, 63: 134106(1)-134106(7).

[14]

Haines J, Leger J M, Hoyau S. Second-Order Rutile-Type to CaCl₂-Type Phase Transition in β-MnO₂ at High Pressure[J]. J Phys Chem Solid, 1995, 6: 965-973.

[15]

Lee H F. Compression Studies of Rutile-Structure Dioxides[D]. Taiwan: Department of Earth Sciences National Cheng Kung University, 2002. (in Chinese)

李秀芳. 金红石结构双氧化合物之压缩研究[D]. 台湾: 国立成功大学地球科学研究所, 2002.

[16]

Liu L. Synthesis of a New High-Pressure Phase of Manganese Dioxide[J]. Earth Planet Science Letter, 1976, 29: 104-106.

[17]

Haines J, Leger J M. Phase Transitions in Ruthenium Dioxide up to 40 GPa: Mechanism for the Rutile-to-Fluorite Phase Transformation and Model for the High-Pressure Behavior of Stishovite SiO₂[J]. Phys Rev B, 1993, 48: 13344-13350.

[18]

Ahuja R, Rekhi S, Saxena S K, et al. High-Presssure Structural Transitions in RuO₂ and Its Geophysical Implications[J]. J Phys Chem Solids, 2001, 62: 2035-2037.

[19]

Benyahia K, Nabi Z, Tadier A, et al. Ab Initio Study of the Structural and Electronic Properties of the Complex Structures of RuO₂[J]. Phys B, 2003, 339: 1-10.

[20]

Haines J, Leger J M, Schulte O. Pa-3 Modified Fluorite-Type Structures in Metal Dioxides at High Pressure[J]. Science, 1996, 271: 629-631.

[21]

Haines J, Leger J M. X-Ray Diffraction Study of the Phase Transitions and Structural Evolution of Tin Dioxide at High Pressure: Relationships between Structure Types and Implications[J]. Phys Rev B, 1997, 55: 11144-11154.

[22]

Ono S, Ito E, Katsura T, et al. Thermoelastic Properties of the High-Pressure Phase of SnO₂ Determined by in Situ X-Ray Observations up to 30 GPa and 1 400 K[J]. Phys Chem Minerals, 2000, 27(9): 618-622.

[23]

Ono S, Funakoshi K, Nozawa A, et al. High-Pressure Phase Transitions in SnO₂[J]. J Appl Phys, 2005, 97: 073523(1)-073523(5).

[24]

Hassan F, Alaeddine A, Zoaeter M, et al. First-Principles Investigation of SnO₂ at High Pressure[J]. Inter J Modern Phys B, 2005, 19(27): 4081-4092.

[25]

Haines J, Leger J M, Schulte O. The High-Pressure Phase Transition Sequence from the Rutile-Type through to the Cotunnite-Type Structure in PbO₂[J]. J Phys: Conden Matt, 1996, 8: 1631-1646.

[26]

Shannon R D. Revised Effective Ionic Radii and Systematic Studies of Interatomic Distances in Halides and Chalcogenides[J]. Acta Crysta, 1976, A32: 751-767.

[27]

Schwarz K. DFT Caculations of Solids with LAPW and WIEN2K[J]. J Solid State Chem, 2003, 176: 319-328.

[28]

Schwarz K, Blaha P. Solid State Calculations Using WIEN2K[J]. Comp Mater Sci, 2003, 28: 259-273.

[29]

Wu X, Qin Sh, Wu Z Y. Application of ab Initio Calculation in Pressure-Induced Phase Transitions of Minerals[J]. Geological Science and Technology Information, 2005, 24(3): 26-31. (in Chinese)

巫翔, 秦善, 吴自玉. 从头计算在矿物压致相变研究中的应用[J]. 地质科技情报, 2005, 24(3): 26-31.

[30]

Dubrovinskaia N A, Dubrovinsky L S. High-Presssure Silica Polymorphs as Hardest Known Oxides[J]. Materials Chem Phys, 2001, 68: 77-79.

[31]

Jolly L H, Silvi B, D'arco P. Periodic Hartree-Fock Study of Minerals: Hexacoordinated SiO₂ and GeO₂ Polymorphs[J]. Euro J Mineralogy, 1994, 6: 7-16.

[32]

Xu J H, Jarlborg, Freeman A J. Self-Consistent Band Structure of the Rutile Dioxides NbO₂, RuO₂ and IrO₂[J]. Phys Rev B, 1989, 40: 7939-7947.

2006年第20卷第3期

PDF下载

引用本文

BibTeX

文章信息

接收时间：2005-09-09
首发时间：2026-11-01
出版时间：2006-09-05

补充材料

相关文章

文章信息

作者

出版历史

收稿日期：2005-09-09
修回日期：2005-12-13

基金

国家自然科学基金(40272023)

作者信息

^1.北京大学地质学系，北京　100871

^2.中国科学院高能物理研究所同步辐射室，北京　100049

通讯作者:

巫翔，男，博士，主要从事极端条件下物质结构相变的研究. E-mail：wuxiang@ihep.ac.cn

参考文献

分享链接

https://castjournals.cast.org.cn/joweb/gywlxb/CN/1323703647779029516

分享至

全文二维码

扫描看全文

引用本文

BibTeX

本文的引用情况

2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

关闭全屏

BibTeX
EndNote
RefWorks
TxT