Network topology for the formation of solvated electrons in binary CaO-Al2O3 composition glasses

Proceedings of the National Academy of Sciences of the United States of America

Volumn 110, Issue 25, 2013, Pages 10129-10134

  Akola, Jaakko ^a,b,c   Kohara, Shinji ^d   Ohara, Koji ^d   Fujiwara, Akihiko ^d   Watanabe, Yasuhiro ^e   Masuno, Atsunobu ^e   Usuki, Takeshi ^f   Kubo, Takashi ^g   Nakahira, Atsushi ^g   Nitta, Kiyofumi ^g   Uruga, Tomoya ^d   Richard Weber, J K ^h,i   Benmore, Chris J ⁱ  

^a TAMPERE UNIVERSITY OF TECHNOLOGY   (Finland)

^b AALTO UNIVERSITY   (Finland)

^c FORSCHUNGSZENTRUM JÜLICH   (Germany)

^d JAPAN SYNCHROTRON RADIATION RESEARCH INSTITUTE   (Japan)

^e INSTITUTE OF INDUSTRIAL SCIENCE   (Japan)

^f YAMAGATA UNIVERSITY   (Japan)

^g Osaka Prefecture University   (Japan)

^h MATERIALS DEVELOPMENT INC   (United States)

ⁱ ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

Amorphous network; Electron; Glass topology; Ocalization

Indexed keywords

ALUMINUM OXIDE; CALCIUM OXIDE; COORDINATION COMPOUND; GLASS; OXYGEN;

ARTICLE; CHEMICAL BOND; CHEMICAL COMPOSITION; CHEMICAL STRUCTURE; CRYSTALLIZATION; DENSITY FUNCTIONAL THEORY; ELECTRON; HIGH TEMPERATURE; MONTE CARLO METHOD; NEUTRON DIFFRACTION; PRIORITY JOURNAL; SOLVATION; SYNTHESIS; VISCOSITY; X RAY ABSORPTION SPECTROSCOPY; X RAY POWDER DIFFRACTION;

AMORPHOUS NETWORK; ELECTRON LOCALIZATION; GLASS TOPOLOGY;

ALUMINUM OXIDE; BIOCOMPATIBLE MATERIALS; CATIONS; ELECTRONS; GLASS; MATERIALS TESTING; MONTE CARLO METHOD; OXYGEN; VITRIFICATION;

EID: 84879300247     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.1300908110     Document Type: Article

References (47)

1. Zachariasen WH (1932) The atomic arrangement in glass. J Am Chem Soc 54(10):3841-3851.
2. Sun K-H (1947) Fundamental condition of glass formation. J Am Ceram Soc 30(9):277-281.
3. 3+. J Am Ceram Soc 84(2):348-352.
4. Hafner HC, Kreidl NJ, Weidel RA (1958) Optical and physical properties of some calcium aluminate glasses. J Am Ceram Soc 41(8):315-323.
5. Onoda GY, Brown SD (1970) Low-silica glasses based on calcium aluminates. J Am Ceram Soc 53(6):311-316.
6. Davy JR (1978) Development of calcium aluminate glasses for use in the infrared spectrum to 5μm. Glass Technol 19(2):32-36.
7. Dumbaugh WH (1985) Infrared transmitting glasses. Opt Eng 24(2):257-262.
8. Lines ME, et al. (1989) Calcium aluminate glasses as potential ultralow-loss optical materials at 1.5-1.9 μm. J Non-Cryst Solids 107 (2-3:251-260.
9. Edwards PP (2011) Chemistry. Electrons in cement. Science 333(6038):49-50.
10. -. Science 333(6038):71-74.
11. McMillan P, Piriou B (1983) Raman spectroscopy of calcium aluminate glasses and crystals. J Non-Cryst Solids 55(2):221-242.
12. 27Al MAS-NMR. J Non-Cryst Solids 195(3):261-271.
13. luga D, et al. (2005) NMR heteronuclear correlation between quadrupolar nuclei in solids. J Am Chem Soc 127(33):11540-11541.
14. Hannon AC, Parker JM (2000) The structure of aluminate glasses by neutron diffraction. J Non-Cryst Solids 274 (1-3:102-109.
15. Cormier L, Neuville DR, Calas G (2000) Structure and properties of low-silica calcium aluminosilicate glasses. J Non-Cryst Solids 274 (1-3:110-114.
16. Mei Q, Benmore CJ, Siewenie J, Weber J K R, Wilding M (2008) Diffraction study of calcium aluminate glasses and melts: I. High energy x-ray and neutron diffraction on glasses around the eutectic composition. J Phys: Condens Matter 20(24):245106-1-245106-8.
17. Mei Q, et al. (2008) Diffraction study of calcium aluminate glasses and melts: II. High energy x-ray and neutron diffraction on melts. J Phys Condens Matter 20(24):245107-1-245107-7.
18. Drewitt J W E, et al. (2011) The structure of liquid calcium aluminates as investigated using neutron and high energy x-ray diffraction in combination with molecular dynamics simulation methods. J Phys Condens Matter 23(15):155101-155114.
19. Kang ET, Lee SJ, Hannon AC (2006) Molecular dynamics simulations of calcium aluminate glasses. J Non-Cryst Solids 352(8):725-736.
20. Thomas B W M, Mead RN, Mountjoy G (2006) A molecular dynamics study of the atomic structure of (CaO) x (Al2O3)-]-x glass with x = 0.625 close to the eutectic. J Phys Condens Matter 18(19):4697-4708.
21. Ikeda T, Boero M, Terakura K (2007) Hydration properties of magnesium and calcium ions from constrained first principles molecular dynamics. J Chem Phys 127(7):074503-074508.
22. McGreevy RA, Pusztai L (1988) Reverse Monte Carlo simulation: A new technique for the determination of disordered structures. Mol Simul 1(6):359-367.
23. Kohara S, et al. (2011) Relationship between topological order and glass forming ability in densely packed enstatite and forsterite composition glasses. Proc Natl Acad Sci USA 108(36):14780-14785.
24. Benmore CJ, et al. (2003) A neutron and x-ray diffraction study of calcium aluminate glasses. J Phys Condens Matter 15(31):S2413-S2423.
25. Boero M (2007) Excess electron in water at different thermodynamic conditions. J Phys Chem A 111(49):12248-12256.
26. Larsen RE, Glover WJ, Schwartz BJ (2010) Does the hydrated electron occupy a cavity? Science 329(5987):65-69.
27. Uhlig F, Marsalek O, Jungwirth P (2012) Unraveling the complex nature of the hydrated electron. J Phys Chem Lett 3(20):3071-3075.
28. Kohara S, et al. (2007) Structural studies of disordered materials using high-energy x-ray diffraction from ambient to extreme conditions. J Phys Condens Matter 19(50):506101-1-506101-15.
29. Gereben O, Jövari P, Temleitner L, Pusztai L (2007) A new version of the RMC++ Reverse Monte Carlo programme, aimed at investigating the structure of covalent glasses. J Optoelectron Adv Mater 9(10):3021-3027.
30. CP2K Developers Group (2000-2011) http://cp2k.berlios.de.
31. Vande Vondele J, et al. (2005) QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Comput Phys Commun 167(2):103-128.
32. Vande Vondele J, Hutter J (2007) Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. J Chem Phys 127(11):114105-114109.
33. Goedecker S, Teter M, Hutter J (1996) Separable dual-space Gaussian pseudopotentials. Phys Rev B 54(3):1703-1710.
34. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77(18):3865-3868.
35. 3 J Inorg Nucl Chem 38(5):983-984.
36. Buessem W, Eitel A (1936) Die Struktur des Pentacalciumtrialuminats. Kristallphysik Kristallchemie 95:175-188.
37. Akola J, Jones RO (2006) Density functional calculations of ATP systems. 1. Crystalline ATP hydrates and related molecules. J Phys Chem B 110(15):8110-8120.
38. 4. Phys Rev Lett 109(23):235501-235505.
39. 2 systems. Comput Mater Sci 49(1):70-83.
40. Gupta PK, Cooper AR (1990) Topologically disordered networks of rigid polytopes. J Non-Cryst Solids 123(1-3):14-21.
41. Angell CA (1995) Formation of glasses from liquids and biopolymers. Science 267(5206):1924-1935.
42. Akola J, Jones RO (2007) Structural phase transitions on the nanoscale: The crucial pattern in the phase-change materials Ge2Sb2Te5 and GeTe. Phys Rev B 76(23):235201-1-235201-10.
43. Zurek E, Edwards PP, Hoffmann R (2009) A molecular perspective on lithium-ammonia solutions. Angew Chem Int Ed Engl 48(44):8198-8232.
44. Rhim W-K, et al. (1993) An electrostatic levitator for high-temperature containerless materials processing in 1-g. Rev Sci Instrum 64(10):2961-2970.
45. 2 glasses: Influence of cation mixing and cation-network interactions. Chem Geol 213 (1-3:103-113.
46. Yamamoto T (2008) Assignment of pre-edge peaks in K-edge x-ray absorption spectra of 3d transition metal compounds: electric dipole or quadrupole? X-ray Spectrom 37(6):572-584.
47. 2+ in aqueous solution. I: The perspective on local structure from EXAFS and XANES. JPhys Chem A 107(23):4688-4696.