knowledge of professional and technical personnel Notice on the organization of advanced research class on high-pressure science and new materials of engineering
Volume 27 Issue 3
Mar 2015
Turn off MathJax
Article Contents
Chinese Journal of High Pressure Physics  > 2013  >  27(3): 313-324.
LI Quan, MA Yan-Ming. High Pressure Dissociation of Typical Diatomic Molecular Solids and Their Atomic Phases[J]. Chinese Journal of High Pressure Physics, 2013, 27(3): 313-324. doi: 10.11858/gywlxb.2013.03.001
Citation: LI Quan, MA Yan-Ming. High Pressure Dissociation of Typical Diatomic Molecular Solids and Their Atomic Phases[J]. Chinese Journal of High Pressure Physics, 2013, 27(3): 313-324. doi: 10.11858/gywlxb.2013.03.001
shu

High Pressure Dissociation of Typical Diatomic Molecular Solids and Their Atomic Phases

doi: 10.11858/gywlxb.2013.03.001
  • 1.

    State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China;

  • 2.

    College of Materials Science and Engineering, Jilin University, Changchun 130012, China

  • Received Date: 23 Apr 2013
  • Rev Recd Date: 09 May 2013
  • Publish Date: 15 Jun 2013
    Abstract
  • High pressure can effectively modify the inter-atomic interaction of materials (i.e., the electron orbital overlap, chemical bonding, and electron charge distribution of materials), and further the crystal structures, mechanical, thermal, optical and electrical properties of materials. For more than one century, the progress in experimental generation of highest pressure and the development of advanced theoretical method have significantly moved forward the high pressure science. One of the most challenging research topics under high pressure is targeted to the investigation of pressure induced diatomic molecular dissociation. This article reviewed the high pressure dissociation of typical diatomic molecular solids of H2, O2 and N2 and their atomic phases reported in the literature, and the dissociation mechanisms were also discussed.

     

    • FullText(HTML)
  • loading
    • References(82)
  • Ashcroft N W. Metallic hydrogen: A high-temperature superconductor [J]. Phys Rev Lett, 1968, 21(26): 1748-1749.
    Zhang L J, Niu Y L, Cui T, et al. The broken-symmetry phase of solid hydrogen: Evidence from infrared and Raman active vibrons [J]. J Phys: Condensed Matter, 2007, 19(42): 425237.
    Pickard C J, Needs R J. Structure of phase Ⅲ of solid hydrogen [J]. Nature Physics, 2007, 3(7): 473-476.
    Wang Y, Lv J, Zhu L, et al. Crystal structure prediction via particle-swarm optimization [J]. Phys Rev B, 2010, 82(9): 094116.
    Wang Y, Lv J, Zhu L, et al. CALYPSO: A method for crystal structure prediction [J]. Comput Phys Commun, 2012, 183(10): 2063-2070.
    Lv J, Wang Y, Zhu L, et al. Predicted novel high-pressure phases of lithium [J]. Phys Rev Lett, 2011, 106(1): 015503.
    Li Q, Zhou D, Zheng W, et al. Global structural optimization of tungsten borides [J]. Phys Rev Lett, 2013, 110(13): 136403.
    Wang X, Wang Y, Miao M, et al. Cagelike diamondoid nitrogen at high pressures [J]. Phys Rev Lett, 2012, 109(17): 175502.
    Wang Y, Liu H, Lv J, et al. High pressure partially ionic phase of water ice [J]. Nature Communications, 2011, 2(12): 563.
    Zhu L, Wang H, Wang Y, et al. Substitutional alloy of Bi and Te at high pressure [J]. Phys Rev Lett, 2011, 106(14): 145501.
    Zhu L, Wang Z, Wang Y, et al. Spiral chain O4 form of dense oxygen [J]. PNAS, 2012, 109(3): 751-753.
    Li P, Gao G, Wang Y, et al. Crystal structures and exotic behavior of magnesium under pressure [J]. J Phys Chem C, 2010, 114(49): 21745.
    Liu H, Wang H, Ma Y. Quasi-molecular and atomic phases of dense solid hydrogen [J]. J Phys Chem C, 2012, 116(16): 9221-9226. 〗
    Wang H, John S T, Tanaka K, et al. Superconductive sodalite-like clathrate calcium hydride at high pressures [J]. PNAS, 2012, 109(17): 6463-6466.
    Peng F, Miao M, Wang H, et al. Predicted lithium-boron compounds under high pressure [J]. J Am Chem Soc, 2012, 134(45): 18599-18605.
    Zhou D, Li Q, Ma Y, et al. Unraveling convoluted structural transitions in SnTe at high pressure [J]. J Phys Chem C, 2013, 117(10): 5352-5357.
    Zhao Z, Tian F, Dong X, et al. Tetragonal allotrope of group 14 elements [J]. J Am Chem Soc, 2012, 134(30): 12362-12365.
    Li Q, Liu H, Zhou D, et al. A novel low compressible and superhard carbon nitride: Body-centered tetragonal CN2 [J]. Phys Chem Chem Phys, 2012, 14(37): 13081-13087.
    Zhang X, Wang Y, Ma Y. High pressure structures of 111-type iron-based superconductors predicted from first-principles [J]. Phys Chem Chem Phys, 2012, 14(43): 15029-15035.
    Luo X, Liu L M, Hu Z, et al. Two-dimensional superlattice: Modulation of band gaps in graphene-based monolayer carbon superlattices [J]. J Phys Chem Lett, 2012, 3(22): 3373-3378.
    〖JP4〗Gao G, Wang H, Zhu L, et al. Pressure-induced formation of noble metal hydrides [J]. J Phys Chem C, 2012, 116(2): 1995-2000.
    〖JP4〗Zhao Z, Xu B, Zhou X F, et al. Novel superhard carbon: C-centered orthorhombic C8 [J]. Phys Rev Lett, 2011, 107(21): 215502.
    Zhao Z, Xu B, Wang L M, et al. Three dimensional carbon-nanotube polymers [J]. ACS Nano, 2011, 5(9): 7226-7234.
    Gao G, Wang H, Bergara A, et al. Metallic and superconducting gallane under high pressure [J]. Phys Rev B, 2011, 84(6): 064118.
    Luo X, Yang J, Liu H, et al. Predicting two-dimensional boron-carbon compounds by the global optimization method [J]. J Am Chem Soc, 2011, 133(40): 16285-16290.
    Wang Y, Miao M, Lv J, et al. An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm [J]. J Chem Phys, 2012, 137(22): 224108.
    〖JP4〗Zhang X, Wang Y, Lv J, et al. First-principles structural design of superhard materials [J]. J Chem Phys, 2013, 138(11): 114101.
    Hazen R M, Mao H K, Finger L W, et al. Single-crystal X-ray diffraction of n-H2 at high pressure [J]. Phys Rev B, 1987, 36(7): 3944-3947.
    Silvera I F, Wijngaarden R J. New low-temperature phase of molecular deuterium at ultrahigh pressure [J]. Phys Rev Lett, 1981, 47(1): 39-42.
    Loubeyre P, LeToullec R, Hausermann D, et al. X-ray diffraction and equation of state of hydrogen at megabar pressures [J]. Nature, 1996, 383(6602): 702-704.
    Mao H K, Hemley R J. Ultrahigh-pressure transitions in solid hydrogen [J]. Rev Mod Phys, 1994, 66(2): 671-692.
    Akahama Y, Kawamura H, Hirao N, et al. Raman scattering and X-ray diffraction experiments for phase Ⅲ of solid hydrogen [J]. J Phys: Conf Ser, 2010, 215(1): 012056.
    Akahama Y, Nishimura M, Kawamura H, et al. Evidence from X-ray diffraction of orientational ordering in phase Ⅲ of solid hydrogen at pressures up to 183 GPa [J]. Phys Rev B, 2010, 82(6): 060101.
    Lorenzana H E, Silvera I F, Goettel K A. Evidence for a structural phase transition in solid hydrogen at megabar pressures [J]. Phys Rev Lett, 1989, 63(19): 2080-2083.
    Mao H K, Hemley R J. Optical studies of hydrogen above 200 gigapascals: Evidence for metallization by band overlap [J]. Science, 1989, 244(19): 1462-1465.
    Eggert J H, Moshary F, Evans W J, et al. Absorption and reflectance in hydrogen up to 230 GPa: Implications for metallization [J]. Phys Rev Lett, 1991, 66(2): 193-196.
    Hanfland M, Hemley R J, Mao H K. Optical absorption measurements of hydrogen at megabar pressures [J]. Phys Rev B, 1991, 43(10): 8767-8770.
    Kitamura H, Tsuneyuki S, Ogitsu T, et al. Quantum distribution of protons in solid molecular hydrogen at megabar pressures [J]. Nature, 2000, 404(6775): 259-262.
    Kohanoff J, Scandolo S, Chiarotti G L, et al. Solid molecular hydrogen: The broken symmetry phase [J]. Phys Rev Lett, 1997, 78(14): 2783-2786.
    Nagao K, Nagara H. Theoretical study of Raman and infrared active vibrational modes in highly compressed solid hydrogen [J]. Phys Rev Lett, 1998, 80(3): 548-551.
    Nagao K, Takezawa T, Nagara H. Ab initio calculation of optical-mode frequencies in compressed solid hydrogen [J]. Phys Rev B, 1999, 59(21): 13741-13753.
    Stdele M, Martin R M. Metallization of molecular hydrogen: Predictions from exact-exchange calculations [J]. Phys Rev Lett, 2000, 84(26): 6070-6073.
    Cui L, Chen N H, Silvera I F. Excitations, order parameters, and phase diagram of solid deuterium at megabar pressures [J]. Phys Rev B, 1995, 51(21): 14987-14997.
    Johnson K A, Ashcroft N W. Structure and bandgap closure in dense hydrogen [J]. Nature, 2000, 403(6770): 632-635.
    Cui T, Cheng E, Alder B J, et al. Rotational ordering in solid deuterium and hydrogen: A path integral Monte Carlo study [J]. Phys Rev B, 1997, 55(18): 12253-12266.
    Kaxiras E, Guo Z. Orientational order in dense molecular hydrogen: A first-principles path-integral Monte Carlo calculation [J]. Phys Rev B, 1994, 49(17): 11822-11832.
    Maksimov E G, Shilov Y I. Hydrogen at high pressure [J]. Physics-Uspekhi, 1999, 42(11): 1121-1138.
    Zhang L J, Niu Y L, Cui T, et al. Ab initio lattice dynamics evidence for the broken-symmetry phase of solid hydrogen [J]. J Phys: Condens Mat, 2006, 18(43): 9917.
    〖JP4〗McMahon J M, Ceperley D M. Ground-state structures of atomic metallic hydrogen [J]. Phys Rev Lett, 2011, 106(16): 165302.
    Eremets M I, Troyan I A. Conductive dense hydrogen [J]. Nature Mater, 2011, 10(12): 927-931.
    Howie R T, Guillaume C L, Scheler T, et al. Mixed molecular and atomic phase of dense hydrogen [J]. Phys Rev Lett, 2012, 108(12): 125501.
    Martonak R, Laio A, Parrinello M. Predicting crystal structures: The Parrinello-Rahman method revisited [J]. Phys Rev Lett, 2003, 90(7): 075503.
    Martonak R, Donadio D, Oganov A R, et al. Crystal structure transformations in SiO2 from classical and ab initio metadynamics [J]. Nature Mater, 2006, 5(8): 623-626.
    Liu H, Zhu L, Cui W, et al. Room-temperature structures of solid hydrogen at high pressures [J]. J Chem Phys, 2012, 137(7): 074501.
    Liu H, Ma Y. Proton or deuteron transfer in phase Ⅳ of solid hydrogen and deuterium [J]. Phys Rev Lett, 2013, 110(2): 025903.
    Tonkov E Y, Ponyatovsky E G. Phase Transformations of Elements under High Pressure [M]. Boca Raton, FL: CRC Press, 2005.
    Bini R, Ulivi L, Kreutz J, et al. High-pressure phases of solid nitrogen by Raman and infrared spectroscopy [J]. J Chem Phys, 2000, 112(19): 8522-8529.
    Eremets M I, Gavriliuk A G, Serebryanaya N R, et al. Structural transformation of molecular nitrogen to a single-bonded atomic state at high pressures [J]. J Chem Phys, 2004, 121(22): 11296.
    Mailhiot C, Yang L H, McMahan A K. Polymeric nitrogen [J]. Phys Rev B, 1992, 46(22): 14419.
    Martin R M, Needs R J. Theoretical study of the molecular-to-nonmolecular transformation of nitrogen at high pressures [J]. Phys Rev B, 1986, 34(8): 5082-5092.
    Lewis S P, Cohen M L. High-pressure atomic phases of solid nitrogen [J]. Phys Rev B, 1992, 46(17): 11117-11120.
    Mattson W D, Sanchez-Portal D, Chiesa S, et al. Prediction of new phases of nitrogen at high pressure from first-principles simulations [J]. Phys Rev Lett, 2004, 93(12): 125501.
    Yao Y, Tse J S, Tanaka K. Metastable high-pressure single-bonded phases of nitrogen predicted via genetic algorithm [J]. Phys Rev B, 2008, 77(5): 052103.
    Ma Y, Oganov A R, Li Z, et al. Novel high pressure structures of polymeric nitrogen [J]. Phys Rev Lett, 2009, 102(6): 065501.
    Meier R J, Helmholdt R B. Neutron-diffraction study of alpha- and beta-oxygen [J]. Phys Rev B, 1984, 29(3): 1387.
    English C A, Venables J A. The structure of the diatomic molecular solids [J]. Proceedings of the Royal Society of London, Series A, Mathematical and Physical Sciences, 1974, 340(1620): 57-80.
    Horl E M. Structure and structure imperfections of solid-oxygen [J]. Acta Crystallographica, 1962, 15(9): 845-850.
    LeSar R, Etters R D. Character of the alpha-beta phase transition in solid oxygen [J]. Phys Rev B, 1988, 37(10): 5364-5370.
    Gorelli F A, Santoro M, Ulivi L, et al. Crystal structure of solid oxygen at high pressure and low temperature [J]. Phys Rev B, 2002, 65(17): 172106.
    〖JP4〗Goncharenko I N. Evidence for a magnetic collapse in the epsilon phase of solid oxygen [J]. Phys Rev Lett, 2005, 94(20): 205701.
    Neaton J B, Ashcroft N W. Low-energy linear structures in dense oxygen: Implications for the epsilon phase [J]. Phys Rev Lett, 2002, 88(20): 205503.
    Serra S, Chiarotti G, Scandolo S, et al. Pressure-induced magnetic collapse and metallization of molecular oxygen: The zeta-O2 phase [J]. Phys Rev Lett, 1998, 80(23): 5160.
    Schiferl D, Cromer D T, Mills R L. Structure of O2 at 5. 5 GPa and 299 K [J]. Acta Crystallographica Section B: Structural Crystallography and Crystal Chemistry, 1981, 37(7): 1329-1332.
    D'Amour H, Holzapfel W B, Nicol M. Solid oxygen near 298 K. The structure of beta-oxygen and identification of a new epsilon phase [J]. J Phys Chem, 1981, 85(2): 130-131.
    Schiferl D, Cromer D T, Schwalbe L A, et al. Structure of 'orange' 18O2 at 9. 6 GPa and 297 K [J]. Acta Crystallographica Section B: Structural Science, 1983, 39(2): 153-157.
    Fujihisa H, Akahama Y, Kawamura H, et al. O8 cluster structure of the epsilon phase of solid oxygen [J]. Phys Rev Lett, 2006, 97(8): 085503.
    Desgreniers S, Vohra Y K, Ruoff A L. Optical response of very high density solid oxygen to 132 GPa [J]. J Phys Chem, 1990, 94(3): 1117-1122.
    Akahama Y, Kawamura H, Husermann D, et al. New high-pressure structural transition of oxygen at 96 GPa associated with metallization in a molecular solid [J]. Phys Rev Lett, 1995, 74(23): 4690.
    Shimizu K, Suhara K, Ikumo M, et al. Superconductivity in oxygen [J]. Nature, 1998, 393(6687): 767-769.
    Goncharov A F, Gregoryanz E, Hemley R J, et al. Molecular character of the metallic high-pressure phase of oxygen [J]. Phys Rev B, 2003, 68(10): 100102.
    Weck G, Loubeyre P, LeToullec R. Observation of structural transformations in metal oxygen [J]. Phys Rev Lett, 2002, 88(3): 035504.
    Weck G, Desgreniers S, Loubeyre P, et al. Single-crystal structural characterization of the metallic phase of oxygen [J]. Phys Rev Lett, 2009, 102(25): 255503.
    • Relative Articles
    • Supplements(0)
    • Cited By
  • 加载中

Catalog

    通讯作者: 陈斌, bchen63@163.com
    • 1. 

      沈阳化工大学材料科学与工程学院 沈阳 110142

    1. 本站搜索
    2. 百度学术搜索
    3. 万方数据库搜索
    4. CNKI搜索
    Get Citation
    PDF
    XML

    Article Metrics

    Article views(7196) PDF downloads(340) Cited by()
    Proportional views
    Related

    Copyright©《高压物理学报》编辑部

    Tel:0816-2490042 E-mail:gaoya@caep.cn

    Shu ICP, 11011126 -2

    Supported by: Beijing Renhe Information Technology Co. Ltd support: info@rhhz.net  

    /

    DownLoad:  Full-Size Img  PowerPoint
    Return
    Return