Relationship between topological order and glass forming ability in densely packed enstatite and forsterite composition glasses

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

Volumn 108, Issue 36, 2011, Pages 14780-14785

  Kohara, S ^a   Akola, J ^b,c,d   Morita, H ^e   Suzuya, K ^f   Weber, J K R ^g,h   Wilding, M C ⁱ   Benmore, C J ^h  

^a JAPAN SYNCHROTRON RADIATION RESEARCH INSTITUTE   (Japan)

^b TAMPERE UNIVERSITY OF TECHNOLOGY   (Finland)

^c UNIVERSITY OF JYVÄSKYLÄ   (Finland)

^d FORSCHUNGSZENTRUM JÜLICH   (Germany)

^e YAMAGATA UNIVERSITY   (Japan)

^f JAPAN ATOMIC ENERGY AGENCY   (Japan)

^g MATERIALS DEVELOPMENT INC   (United States)

^h ARGONNE NATIONAL LABORATORY   (United States)

ⁱ ABERYSTWYTH UNIVERSITY   (United Kingdom)

Author keywords

Earth science; Glass structure

Indexed keywords

ENSTATITE; GLASS; MAGNESIUM ORTHOSILICATE; MAGNESIUM SILICATE; UNCLASSIFIED DRUG;

ARTICLE; CERAMICS; CHEMICAL BOND; CHEMICAL COMPOSITION; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; NEUTRON DIFFRACTION; NUCLEAR MAGNETIC RESONANCE; PRIORITY JOURNAL; SPECTROSCOPY; STATIC ELECTRICITY; X RAY DIFFRACTION;

EID: 80052561128     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.1104692108     Document Type: Article

References (40)

1. Zachariasen WH (1932) The atomic arrangement in glass. J Am Chem Soc 54:3841-3851.
2. Cooper AR (1978) Zachariasen's rules, Madelung constant, and network topology. Phys Chem Glasses 19:60-68.
3. Gupta PK, Cooper AR (1990) Topologically disordered networks of rigid polytopes. J Non-Cryst Solids 123:14-21.
4. Rino JP, Ebbsjö I, Kalia RK, Nakano A, Vashishta P (1993) Structure of rings in vitreous SiO2. Phys Rev B 47:3053-3062.
5. 2. J Phys: Condens Mat 17:S77-S86.
6. Weber JKR, Felten JJ, Cho B, Nordine PC (1998) Glass fibres of pure and erbium- or neodymium-doped yttria-alumina compositions. Nature 393:769-771. (Pubitemid 28299483)
7. 4): Synthesis, structure, and thermochemistry. Geophys Res Lett 28:2517-2520.
8. Shim S-H, Catalli K (2009) Compositional dependence of structural transition pressures in amorphous phases with mantle-related compositions. Earth and Planet Sci Lett 283:174-180.
9. 3 melt in earth's mantle. Proc Nat Acad Sci USA 105:7925-7929.
10. Stebbins JF, Farnan I (1992) Effects of high temperature on silicate liquid structure: A multinuclear NMR study. Science 255:586-589.
11. Williams Q, McMillan P, Cooney TF (1989) Vibrational spectra of olivine composition glasses: The Mg-Mn join. Phys Chem Miner 16:352-359.
12. 4) crystal and glass. Am Mineral 78:1143-1148.
13. 4 glass and melt. Am Mineral 93:946-949.
14. Shimoda K, Tobu Y, Hatakeyama M, Nemoto T, Saito K (2007) Structural investigation of Mg local environments in silicate glasses by ultra-high field 25Mg 3QMAS NMR spectroscopy. Am Mineral 92:695-698. (Pubitemid 46637795)
15. 25Mg MAS NMR Spectroscopy. J Phys Chem B 113:15243-15248.
16. Wilding MC, Benmore CJ, Tangeman JA, Sampath S (2004) Coordination changes in magnesium silicate glasses. Europhys Lett 67:212-218. (Pubitemid 38926397)
17. Kohara S, et al. (2004) Glass formation at the limit of insufficient network formers. Science 303:1649-1652. (Pubitemid 38338319)
18. Wilding MC, Benmore CJ, Tangeman JA, Sampath S (2004) Evidence of different structures in magnesium silicate liquids: Coordination changes in forsterite- to enstatite-composition glasses. Chem Geol 213:281-291. (Pubitemid 40014526)
19. Cormier L, Cuello GJ (2011) Mg coordination in a MgSiO3 glass using neutron diffraction coupled with isotopic substitution. Phys Rev B 83:224204-224208.
20. McGreevy RA, Pusztai L (1988) Reverse Monte Carlo simulation: A new technique for the determination of disordered structures. Mol Simulat 1:359-367.
21. CP2K Developers Group, (2000-2011), http://cp2k.berlios.de.
22. VandeVondele J, et al. (2005) QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. Computer Physics Communications 167:103-128.
23. Goedecker S, Teter M, Hutter J (1996) Separable dual-space Gaussian pseudopotentials. Phys Rev B 54:1703-1710.
24. VandeVondele J, Hutter J (2007) Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases. J Chem Phys 127:114105-114109.
25. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865-3868. (Pubitemid 126631804)
26. Carlson WD, Swinnea JS, Miser DE (1988) Stability of orthoenstatite at high temperature and low pressure. Am Mineral 73:1255-1263.
27. Hazen RM (1976) Effects of temperature and pressure on the crystal structure of forsterite. Am Mineral 61:1280-1293.
28. Tang W, Sanville E, Henkelman G (2009) A grid-based Bader analysis algorithmwithout lattice bias. J Phys: Condens Mat 21:084204-084207.
29. Guttman L (1990) Ring structure of the crystalline and amorphous forms of silicon dioxide. J Non-Cryst Solids 116:145-147.
30. 2 systems. Comp Mater Sci 49:70-83.
31. 5 and GeTe. Phys Rev B 76:235201-235210.
32. Salmon PS, Martin RA, Mason PE, Cuello GJ (2005) Topological versus chemical ordering in network glasses at intermediate and extended length scales. Nature 435:75-78. (Pubitemid 40655908)
33. Kohara S, et al. (2010) Lead silicate glasses: binary network-former glasses with large amounts of free volume. Phys Rev B 82:134209-1-134209-7.
34. Shannon RD (1976) Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides. Acta Crystallogr 32:751-757.
35. Dove MT, Tucker MG, Keen DA (2002) Neutron total scattering method: Simultaneous determination of long-range and short-range order in disordered materials. Eur J Mineral 14:331-348. (Pubitemid 34264793)
36. Sato RK, McMillan PF, Dennison P, Dupree R (1991) High-resolution aluminum-27 and silicon-29 MAS NMR investigation of silica-alumina glasses. J Phys Chem 95:4483-4489.
37. 5. Phys Rev B 80(R):020201-1-020201-4.
38. 4 liquid at high pressure. Geochim Cosmochim Ac 72:1427-1441.
39. Karlsson C, et al. (2005) Structure of mixed alkali/alkaline-earth silicate glasses from neutron diffraction and vibrational spectroscopy. Phys Rev B 72:064206-064212.
40. 2 liquids. Europhys Lett 89:26005-1-26005-5.