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Erschienen in:
The Atomic-Scale Structure of Network Glass-Forming Materials Kapitel lesen Erstes Kapitel lesen

2015 | OriginalPaper | Buchkapitel

14. Rings in Network Glasses: The \(\mathrm{B_2O_3}\) Case

verfasst von : Guillaume Ferlat

Erschienen in: Molecular Dynamics Simulations of Disordered Materials

Verlag: Springer International Publishing

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Abstract

There has been a considerable debate, in particular since the emergence of atomistic simulations, about the structure of glassy \(\mathrm{B_2O_3}\), a prototypical network-forming system based on trigonal units. Some intermediate-range order in the form of threefold rings, present in the glass but not in the crystalline phases, has remained so far very difficult to reproduce in atomistic simulations. After a brief summary of the evidences accumulated regarding the boroxol rings, a review of the numerical studies of liquid and glassy \(\mathrm{B_2O_3}\) is provided. The reasons for the failure of the quench-from-the-melt techniques are stressed and a methodology, based on first-principles calculations of experimental observables (diffraction, NMR, Raman, IR, heat capacity) from various glassy models is devised to provide incontrovertible answers to the debate. This allows assessing not only the content of boroxol rings but also the sensitivity of each observable to this quantity. The presence of threefold rings in the glass is then showed to have ramifications for the understanding of the crystalline and liquid phases. This includes the prediction of yet unknown \(\mathrm{B_2O_3}\) polymorphs structurally close to the glass, the understanding of the so-called crystallisation anomaly and the evidencing of structural transitions in the liquid. Finally, the discussion is extended to parent systems such as \(\mathrm{B_2S_3}\).

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Vorheriges Kapitel Molecular Modeling of Glassy Surfaces
Nächstes Kapitel Functional Properties of Phase Change Materials from Atomistic Simulations
Fußnoten
1
Being related to a vibration of the oxygen atoms in the rings, the peak area is proportional to \(f_O\), which is directly related to \(f\), the number of boron atoms in the rings, by \(f = 1.5 f_O\).
 
2
The incorrect 32 % value quoted in [113] actually corresponds to \({f_\mathrm{at}}\) in [69] and thus to \({f}\) = 40 %.
 
3
Another source of errors in DFT-based calculations comes from the exchange-correlation functional used which is an approximation of the unknown exact one. Gradient-generalised approximation (GGA) based functionals, such as PBE [133] used here, tend to overestimate the equilibrium volume and thus lead to positive residual pressures in simulations at the experimental density. This problem is significantly reduced in some recently proposed functionals by the incorporation of van der Waals contributions. However, no systematic nor significant variation of \(\langle f \rangle \) (beyond the statistical error bars, \(\pm \)7 %) were observed in the liquid phase using the PBE-D2 [138] functional.
 
4
Although the liquid and glass densities are not identical, it may be a good enough approximation at this point.
 
5
As an alternative to the high-pressure synthesis, crystalline \(\mathrm{B_2O_3}\)-I can also be prepared by the stepwise dehydration of orthoboric acid (\(\mathrm{H_3BO_3}\))[164] or by seeding a melt with borophosphate [165].
 
6
As compared to [166], the calculations were repeated with tighter (more accurate) pseudo-potentials and a larger plane-wave basis-set cutoff of 784 eV. This resulted in some very small differences in the results shown Fig. 14.23.
 
7
If there are no relaxations at all in the triangle-boroxol substitution, that is for exactly homothetical \(3D\)-topologies, one expects the density ratio to be \(\frac{3}{2^3}=0.375\). This is close to the value obtained for instance in the T1 to T1-\(b\) case (0.35). However, the density ratio can be much higher because of structural relaxations, in particular in the directions orthogonal to the boroxol rings plane. For a topology with a strong lamellar character, the triangle-boroxol substitution will double the intra-layers lengths while keeping unchanged the inter-layer distance, resulting in this case in a density ratio of \(\frac{3}{2^2}=0.75\). This is indeed very close to the value obtained in the T0 to T0-\(b\) case (0.76). There are a few cases for which the density is unchanged (as in the T4 to T4-\(b\) case); these correspond to initially porous geometries which contain large rings and for which a more efficient packing in the final relaxed structure was achieved by folding the largest rings.
 
Literatur
1.
H.E. Fischer, A.C. Barnes, P.S. Salmon, Rep. Prog. Phys. 69, 233 (2006)
2.
A. Filipponi, J. Phys.: Condens. Matter 13, R23 (2001)
3.
S.O. Hruszkewycz et al., Phys. Rev. Lett. 109, 185502 (2012)
4.
P. Wochner et al., Proc. Natl. Acad. Sci. USA 106, 11511 (2009)
5.
M. Altarelli, R.P. Kurta, I.A. Vartanyants, Phys. Rev. B 82, 104207 (2010)
6.
M.M.J. Treacy, K.B. Borisenko, Science 335, 950 (2012)
7.
J.M. Gibson, M.M.J. Treacy, T. Sun, N.J. Zaluzec, Phys. Rev. Lett. 105, 125504 (2010)
8.
P. Wochner, M. Castro-Colin, S.N. Bogle, V.N. Bugaev, Int. J. Mater. Res. 102, 874 (2011)
9.
A. Filipponi et al., Phys. Rev. B 40, 9636 (1989)
10.
G. Ferlat et al., Phys. Rev. B 73, 214207 (2006)
11.
T. Charpentier, M.C. Menziani, A. Pedone, RSC Adv. 3, 10550 (2013)
12.
J.P. Rino et al., Phys. Rev. B 47, 3053 (1993)
13.
K. Vollmayr, W. Kob, K. Binder, Phys. Rev. B 54, 15808 (1996)
14.
L.W. Hobbs, C.E. Jerusum, V. Pulim, B. Berger, Phil. Mag. A 78, 679 (1998)
15.
R.M. Van Ginhoven, H. Jónsson, L.R. Corrales, Phys. Rev. B 71, 024208 (2005)
16.
P.Y. Huang et al., Science 342, 224 (2013)
17.
S.K. Sharma, J.F. Mammone, M.F. Nicol, Nature 292, 140 (1981)
18.
F.L. Galeener, R.A. Barrio, E. Martinez, R.J. Elliott, Phys. Rev. Lett. 53, 2429 (1984)
19.
A. Pasquarello, R. Car, Phys. Rev. Lett. 80, 5145 (1998)
20.
P. Umari, X. Gonze, A. Pasquarello, Phys. Rev. Lett. 90, 027401 (2003)
21.
M. Lazzeri, F. Mauri, Phys. Rev. Lett. 90, 036401 (2003)
22.
F.L. Galeener, Solid State Commun. 44, 1037 (1982)
23.
D.S. Franzblau, Phys. Rev. B 44, 4925 (1991)
24.
K. Goetzke, H.J. Klein, J. Non-Cryst, Solids 127, 215 (1991)
25.
X. Yuan, A.N. Cormack, Comput. Mater. Sci. 24, 343 (2002)
26.
S. Le Roux, P. Jund, Comput. Mater. Sci. 49, 70 (2010)
27.
W.H. Zachariasen, J. Am. Chem. Soc. 54, 3841 (1932)
28.
A. C. Wright, Phys. Chem. Glasses: Eur. J. Glass Sci. Technol. B 51, 1 (2010)
29.
S.R. Elliott, J. Non-Cryst, Solids 97–98, 159 (1987)
30.
J. Krogh-Moe, J. Non-Cryst, Solids 1, 269 (1969)
31.
P.A.V. Johnson, A.C. Wright, R.N. Sinclair, J. Non-Cryst, Solids 87, 5071 (1982)
32.
A.C. Hannon et al., J. Non-Cryst. Solids 177, 299 (1994)
33.
B.E. Warren, H. Krutter, O. Morningstar, J. Am. Ceram. Soc. 19, 202 (1936)
34.
J. Goubeau, H. Keller, Z. Anorg, Allg. Chem. 272, 303 (1953)
35.
C.F. Jr, Windisch, W. M. Jr Risen. J. Non-Cryst. Solids 48, 307 (1982)
36.
R.A. Barrio, F.L. Castillo-Alvarado, F.L. Galeener, Phys. Rev. B 44, 7313 (1991)
37.
P. Umari, A. Pasquarello, Phys. Rev. Lett. 95, 137401 (2005)
38.
G. Ferlat et al., Phys. Rev. Lett. 101, 065504 (2008)
39.
G.E.J. Jellison, L.W. Panek, P.J. Bray, G.B.J. Rouse, J. Chem. Phys. 66, 802 (1977)
40.
S.J. Gravina, P.J. Bray, J. Magn. Res. 89, 515 (1990)
41.
R.E. Youngman, J.W. Zwanziger, J. Non-Cryst, Solids 168, 293 (1994)
42.
R.E. Youngman et al., Science 269, 1416 (1995)
43.
S.-J. Hwang et al., Solid State Nucl. Magn. Res. 8, 109 (1997)
44.
C. Joo, U. Werner-Zwanziger, J.W. Zwanziger, J. Non-Cryst, Solids 261, 282 (2000)
45.
S. Wang, J.F. Stebbins, J. Am. Ceram. Soc. 82, 1519 (1999)
46.
S. Kroeker, P.S. Neuhoff, J.F. Stebbins, J. Non-Cryst, Solids 293–295, 440 (2001)
47.
S. Kroeker, J.F. Stebbins, Inorg. Chem. 40, 6239 (2001)
48.
J.A. Tossell, J. Non-Cryst, Solids 183, 307 (1995)
49.
J.A. Tossell, J. Non-Cryst, Solids 215, 236 (1997)
50.
J.W. Zwanziger, Solid State Nucl. Magn. Res. 27, 5 (2000)
51.
R.L. Mozzi, B.E. Warren, J. Appl. Cryst. 3, 251 (1970)
52.
F.M. Dunlevey, A.C. Cooper, Bull. Am. Ceram. Soc. 51, 374 (1972)
53.
E. Chason, F. Spaepen, J. Appl. Phys. 64, 4435 (1988)
54.
J. Swenson, L. Börjesson, Phys. Rev. B 55, 11138 (1997)
55.
M. Bionducci et al., J. Non-Cryst. Solids 177, 137 (1994)
56.
A.K. Soper, J. Phys.: Condens. Matter 22, 404210 (2010)
57.
S.R. Elliott, Philos. Mag. B 37, 435 (1978)
58.
R.J. Bell, A. Carnevale, Philos. Mag. B 43, 389 (1981)
59.
A. Takada, C.R.A. Catlow, G.D. Price, J. Phys.: Condens. Matter 7, 8659 (1995)
60.
A. Takada, C.R.A. Catlow, G.D. Price, Phys. Chem. Glasses 44, 147 (2003)
61.
L. Huang, J. Kieffer, Phys. Rev. B 74, 224107 (2006)
62.
W. Soppe, C. Van Der Marel, H.W. Den Hartog, J. Non-Cryst, Solids 101, 101 (1988)
63.
J. Swenson, L. Börjesson, Phys. Rev. Lett. 96, 199701 (2006)
64.
A.C. Hannon, A.C. Wright, J.A. Blackman, R.N. Sinclair, J. Non-Cryst, Solids 182, 78 (1995)
65.
R.N. Sinclair et al., Phys. Chem. Glasses 41, 286 (2000)
66.
M. Teter, in Borate Glasses, Crystals and Melts, ed. by A.C. Wright, S.A. Feller, A.C. Hannon (Soc. Glass Technol, Sheffield, 1997), p. 407
67.
G.E. Walrafen, S.R. Samanta, P.N. Krishnan, J. Chem. Phys. 72, 113 (1980)
68.
G.E. Walrafen, M.S. Hokmabadi, P.N. Krishnan, S. Guha, J. Chem. Phys. 79, 3609 (1983)
69.
R. Hassan, E.S. Campbell, J. Chem. Phys. 97, 4326 (1992)
70.
S. Guha, G.E. Walrafen, J. Chem. Phys. 80, 3807 (1984)
71.
M. Grimsditch, A. Polian, A.C. Wright, Phys. Rev. B. 54, 152 (1996)
72.
J. Nicholas, S. Sinogeikin, J. Kieffer, J. Bass, Phys. Rev. Lett. 92, 215701 (2004)
73.
V.V. Brazhkin et al., Phys. Rev. Lett. 105, 115701 (2010)
74.
G. Carini Jr, E. Gilioli, G. Tripodo, C. Vasi, Phys. Rev. B 84, 024207 (2011)
75.
G. Carini Jr et al., Phys. Rev. Lett. 111, 245502 (2013)
76.
S.K. Lee et al., Phys. Rev. Lett. 94, 165507 (2005)
77.
A.C. Wright et al., Phys. Chem. Glasses 41, 296 (2000)
78.
A. Zeidler et al., Phys. Rev. B 90, 024206 (2014)
79.
A. Takada, Phys. Chem. Glasses 45, 156 (2004)
80.
M. Misawa, J. Non-Cryst, Solids 122, 33 (1990)
81.
J.D. Mackenzie, J. Phys. Chem. 63, 1875 (1959)
82.
P.B. Macedo, W. Capps, T.A. Litovitz, J. Chem. Phys. 44, 3357 (1966)
83.
A. Napolitano, P.B. Macedo, E.G. Hawkins, J. Am. Ceram. Soc. 48, 613 (1965)
84.
N.E. Shmidt, Russ. J. Inorg. Chem. 11, 241 (1966)
85.
P.B. Macedo, A. Napolitano, J. Chem. Phys. 49, 1887 (1968)
86.
E.F. Riebling, J. Am. Ceram. Soc. 49, 19 (1966)
87.
L.L. Sperry, J.D. Mackenzie, Phys. Chem. Glasses 9, 91 (1968)
88.
N.S. Srinivasan, J.M. Juneja, S. Seetharaman, Metall. Mater. Trans. A 25, 877 (1994)
89.
P.G. Pittoni, Y.-Y. Chang, S.-Y. Lin, J. Taiwan Inst. Chem. Eng. 48, 613 (1965)
90.
T.F. Soules, J. Chem. Phys. 71, 4570 (1979)
91.
T.F. Soules, J. Chem. Phys. 73, 4032 (1980)
92.
T.F. Soules, A.K. Varshneya, J. Am. Ceram. Soc. 64, 145 (1981)
93.
M. Amini, S.K. Mitra, R.W. Hockney, J. Phys. C 14, 3689 (1981)
94.
Q. Xu, K. Kawamura, T. Yokokawa, J. Non-Cryst, Solids 104, 261 (1988)
95.
W. Soppe, H.W. Den Hartog, J. Non-Cryst, Solids 108, 260 (1989)
96.
W. Soppe, C. Van Der Marel, W.F. van Gunsteren, H.W. Den Hartog, J. Non-Cryst, Solids 103, 201 (1988)
97.
H. Inoue, N. Aoki, I. Yasui, J. Am. Ceram. Soc. 70, 622 (1987)
98.
A.H. Verhoef, H.W. Den Hartog, Radiat. Eff. Defects Solids 119, 493 (1991)
99.
A.H. Verhoef, H.W. Den Hartog, J. Non-Cryst, Solids 146, 267 (1992)
100.
A.H. Verhoef, H.W. Den Hartog, J. Non-Cryst, Solids 180, 102 (1994)
101.
A. Takada, C.R.A. Catlow, G.D. Price, J. Phys.: Condens. Matter 7, 8693 (1995)
102.
R. Fernández-Perea, F.J. Bermejo, E. Enciso, Phys. Rev. B 53, 6215 (1996)
103.
F.J. Bermejo, J. Dawidowski, R. Fernández-Perea, J.L. Martínez, Phys. Rev. B 54, 244 (1996)
104.
R.E. Youngman, J. Kieffer, J.D. Bass, L. Duffrène, J. Non-Cryst, Solids 222, 190 (1997)
105.
L. Cormier, D. Ghaleb, J.-M. Delaye, G. Calas, Phys. Rev. B 61, 14495 (2000)
106.
R. Fernández-Perea, F.J. Bermejo, M.L. Senent, Phys. Rev. B 54, 6039 (1996)
107.
E. Kashchieva, B. Shivachev, Y. Dimitriev, J. Non-Cryst, Solids 351, 1158 (2005)
108.
A. Takada, Eur. J. Glass Sci. Technol. B 47, 493 (2006)
109.
A. Takada et al., Phys. Rev. B 51, 1447 (1995)
110.
G.E. Gurr, P.W. Montgomery, C.D. Knutson, B.T. Gorres, Acta Crystallogr. B26, 906 (1970)
111.
C.T. Prewitt, R.D. Shannon, Acta Crystallogr. B24, 869 (1968)
112.
B. Park, Ph.D. thesis, Alfred University, New-York, 1998
113.
J.K. Maranas, Y. Chen, D.K. Stillinger, F.H. Stillinger, J. Chem. Phys. 115, 6578 (2001)
114.
S.K. Fullerton, J.K. Maranas, J. Chem. Phys. 121, 8562 (2004)
115.
S.K. Fullerton, J.K. Maranas, Nano. Lett. 5, 363 (2005)
116.
A. Baroni et al., in preparation (unpublished)
117.
L. Huang, M. Durandurdu, J. Kieffer, J. Phys. Chem. C 111, 13712 (2007)
118.
L. Huang, J. Nicholas, J. Kieffer, J. Bass, J. Phys.: Condens. Mater. 74, 224107 (2006)
119.
J. Kieffer, Phys. Chem. Glasses: Eur. J. Glass Sci. Technol. B 50, 294 (2009)
120.
V.V. Brazhkin et al., Phys. Rev. Lett. 101, 035702 (2008)
121.
K. Trachenko et al., Phys. Rev. B 78, 172102 (2008)
122.
S. Ohmura, F. Shimojo, Phys. Rev. B. 78, 224206 (2008)
123.
S. Ohmura, F. Shimojo, Phys. Rev. B. 80, 020202 (2009)
124.
S. Ohmura, F. Shimojo, Phys. Rev. B. 81, 014208 (2010)
125.
A.K. Soper, J. Phys.: Condens. Mater. 23, 365402 (2011)
126.
M. Micoulaut, R. Kerner, D.M. Dossantosloff, J. Phys.: Condens. Matter 7, 8035 (1995)
127.
R.A. Barrio, R. Kerner, M. Micoulaut, G.G. Naumis, J. Phys.: Condens. Matter. 9, 9219 (1997)
128.
A. Bouzid, C. Massobrio, J. Chem. Phys. 137, 046101 (2012)
129.
D. Donadio, M. Bernasconi, Phys. Rev. B 71, 073307 (2005)
130.
D. Donadio, P. Raiteri, M. Parrinello, J. Phys. Chem. B 109, 5421 (2005)
131.
P. Kroll, J. Non-Cryst, Solids 351, 1127 (2005)
132.
J.M. Soler et al., J. Phys.: Condens. Matter 14, 2745 (2002)
133.
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
134.
N. Troullier, J.L. Martins, Phys. Rev. B 43, 1993 (1991)
135.
136.
G. Ferlat et al., Phys. Chem. Glasses: Eur. J. Glass Sci. Technol. B 47, 441 (2006)
137.
E. Lascaris et al., J. Chem. Phys. 140, 224502 (2014)
138.
S. Grimme, J. Comput. Chem. 27, 1787 (2006)
139.
J. Diefenbacher, P.F. McMillan, J. Phys. Chem. A 105, 7973 (2001)
140.
P.J. Bray, Inorg. Chim. Acta 289, 158 (1999)
141.
S. Wang, J.F. Stebbins, J. Non-Cryst, Solids 231, 286 (1998)
142.
S.K. Lee, C.B. Musgrave, P. Zhao, J.F. Stebbins, J. Phys. Chem. B 105, 12583 (2001)
143.
O.L.G. Alderman et al., Phys. Chem. Chem. Phys. 15, 8506 (2013)
144.
I. Hung et al., J. Magn. Res. 197, 229 (2009)
145.
I. Hung et al., J. Solid State Chem. 182, 2402 (2009)
146.
A. Wong et al., Phys. Chem. Chem. Phys. 11, 7061 (2009)
147.
J.W. Zwanziger, Solid State Nucl. Magn. Reson. 27, 5 (2005)
148.
C.J. Pickard, F. Mauri, Phys. Rev. B 63, 245101 (2001)
149.
T. Charpentier, J. Virlet, Solid State Nucl. Magn. Reson. 12, 227 (1998)
150.
P. Giannozzi et al., J. Phys.: Condens. Matter 21, 395502, 19 pp (2009)
151.
D. Cabaret, F. Mauri, G.S. Henderson, Phys. Rev. B 75, 184205 (2007)
152.
S.K. Lee et al., Nat. Mater. 4, 851 (2005)
153.
X. Liu, M.E. Fleet, Phys. Chem. Min. 28, 421 (2001)
154.
F.L. Galeener, G. Lucovsky, J.C. Mikkelsen Jr, Phys. Rev. B 22, 3983 (1980)
155.
E.C. Kerr, H.N. Hersh, H.L. Johnston, J. Am. Chem. Soc. 72, 4738 (1950)
156.
P. Richet, D. de Ligny, E.F. Westrum Jr, J. Non-Cryst, Solids 20, 315 (2003)
157.
B. Park, E. Bylaska, L.R. Corrales, Phys. Chem. Glasses 44, 174 (2003)
158.
F.H. Stillinger, T.A. Weber, Phys. Rev. A 25, 978 (1982)
159.
N. Marzari et al., Rev. Mod. Phys. 84, 1419 (2012)
160.
P.M. Piccione et al., J. Phys. Chem. B 104, 10001 (2000)
161.
F.C. Kracek, G.W. Morey, H.E. Merwin, Am. J. Sci. 35A, 143 (1938)
162.
D.R. Ulhmann, J.F. Hays, D. Turnbull, Phys. Chem. Glasses 8, 1 (1967)
163.
M.J. Aziz, E. Nygren, J.F. Hays, D. Turnbull, J. Appl. Phys. 57, 2233 (1985)
164.
L. McCulloch, J. Am. Chem. Soc. 59, 2650 (1937)
165.
D. Kline, P.J. Bray, H.M. Kriz, J. Chem. Phys. 48, 5277 (1968)
166.
G. Ferlat, A.P. Seitsonen, M. Lazzeri, F. Mauri, Nat. Mater. 11, 925 (2012)
167.
B. Winkler, C.J. Pickard, V. Milman, G. Thimm, Chem. Phys. Lett. 337, 36 (2001)
168.
D. Vanderbilt, Phys. Rev. B 41, 7892 (1990)
169.
S.J. Clark et al., Z. Kristallogr. 220, 567 (2005)
170.
S.L. Price, Acc. Chem. Res. 42, 117 (2009)
171.
F. Claeyssens, N.L. Allan, N.C. Norman, C.A. Russell, Phys. Rev. B 82, 094119 (2010)
172.
S.-H. Jhi, Y.-K. Kwon, K. Bradley, J.-C.P. Gabriel, Solid State Commun. 129, 769 (2004)
173.
C. Barboiu et al., J. Membr. Sci. 326, 514 (2009)
174.
S.-H. Jhi, Y.-K. Kwon, K. Bradley, J.-C. P. Gabriel, Boron oxide and related compounds for hydrogen storage. US Patent 7479240 B2, 2009
175.
J. Swenson, L. Börjesson, J. Non-Cryst, Solids 223, 223 (1998)
176.
T. Sato, N. Funamori, T. Yagi, Nat. Commun. 2, 345 (2011)
177.
C. Weigel et al., Phys. Rev. Lett. 109, 245504 (2012)
178.
F. Claeyssens, J.N. Hart, N.C. Norman, N.L. Allan, Adv. Funct. Mater. 23, 5887 (2013)
179.
S.S. Cole, N.W. Taylor, J. Am. Ceram. Soc. 18, 55 (1935)
180.
S. Kocakusak et al., Chem. Eng. Proc. 35, 311 (1996)
181.
Q. Yang et al., Physica A 27, 319 (2005)
182.
M. Putkonen, L. Niinistö, Thin Solid Films 514, 145 (2006)
183.
O. Moon, B.-C. Kang, S.-B. Lee, J.-H. Boo, Thin Solid Films 464–465, 164 (2004)
184.
D. Buc et al., Thin Solid Films 515, 8723 (2007)
185.
R. Ma, Y. Bando, Chem. Phys. Lett. 374, 358 (2003)
186.
A. Martyła, B. Olejnik, P. Kirszensztejn, R. Przekop, Int. J. Hydrogen Energy 36, 8358 (2011)
187.
F. Caupin et al., J. Phys.: Condens. Matter. 24, 284110 (2012)
188.
D.T. Limmer, D. Chandler, J. Chem. Phys. 135, 134503 (2011)
189.
J.C. Palmer et al., Nature 510, 385 (2014)
190.
P.H. Poole, F. Sciortino, U. Essmann, H.E. Stanley, Nature 360, 324 (1992)
191.
192.
A.E. Geissberger, F.L. Galeener, in The Structure of Non-Crystalline Materials 1982, ed. by P.H. Gaskell, J.M. Parker, E.A. Davis (Taylor and Francis, London, 1983), p. 381
193.
M. Menetrier et al., Phys. Chem. Glasses 33, 222 (1992)
194.
S.-J. Hwang et al., J. Am. Chem. Soc. 120, 7337 (1998)
195.
M. Royle, J. Cho, S.W. Martin, J. Non-Cryst, Solids 279, 97 (2001)
196.
J. Cho, S.W. Martin, J. Non-Cryst, Solids 182, 248 (1995)
197.
R.N. Sinclair et al., J. Non-Cryst. Solids 293, 383 (2001)
198.
W. Yao, S.W. Martin, V. Petkov, J. Non-Cryst, Solids 351, 1995 (2005)
199.
M. Micoulaut, in Current Problems in Condensed Matter, Theory and Experiment, edited by J. L. Moran-Lopez (Plenum Press, 1998), p. 339
200.
G. Ferlat, M. Micoulaut, Phys. Chem. Glasses: Eur. J. Glass Sci. Technol. B 50, 284 (2009)
201.
H. Diercks, B. Krebs, Angew. Chem. 89, 327 (1977)
202.
S. Balasubramanian, K.J. Rao, J. Phys. Chem. 98, 9216 (1994)
203.
N. Umesaki et al., J. Non-Cryst. Solids 177, 200 (1994)
204.
A.H. Verhoef, H.W. den Hartog, J. Non-Cryst, Solids 182, 235 (1995)
205.
J. Swenson, L. Börjesson, W.S. Howells, Phys. Rev. B 57, 13514 (1998)
206.
A.N. Cormack, B. Park, Phys. Chem. Glasses 41, 272 (2000)
207.
C.-P.E. Varsamis, A. Vegiri, E.I. Kamitsos, Phys. Rev. B 65, 104203 (2002)
208.
A. Vegiri, C.-P.E. Varsamis, E.I. Kamitsos, Phys. Rev. B 80, 184202 (2009)
209.
A. Vegiri, E.I. Kamitsos, Phys. Rev. B 82, 054114 (2010)
210.
M.A. González et al., J. Non-Cryst. Solids 354, 203 (2008)
211.
M.M. Smedskjaer et al., J. Chem. Phys. 133, 154509 (2010)
212.
M.M. Smedskjaer et al., J. Phys. Chem. B 115, 12930 (2011)
213.
T. Ohkubo et al., J. Phys. Chem. B. 117, 5668 (2013)
214.
D.L. Sidebottom, S.E. Schnell, Phys. Rev. B. 87, 054202 (2013)
215.
S. Le Roux et al., J. Phys.: Condens. Matter 23, 035403 (2011)
Metadaten
Titel
Rings in Network Glasses: The Case
verfasst von
Guillaume Ferlat
Copyright-Jahr
2015
Buch
Molecular Dynamics Simulations of Disordered Materials

Print ISBN: 978-3-319-15674-3

Electronic ISBN: 978-3-319-15675-0

Copyright-Jahr: 2015

DOI
https://doi.org/10.1007/978-3-319-15675-0_14

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