Silica: Difference between revisions
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'''Silica''' (Silicon dioxide) is a very interesting system, sharing many similarities with the physical properties of [[water]]. | '''Silica''' (Silicon dioxide) is a very interesting system, sharing many similarities with the physical properties of [[water]]. | ||
==Models== | |||
<ref>[http://dx.doi.org/10.1063/1.1513312 P. Tangney and S. Scandolo "An ab initio parametrized interatomic force field for silica", Journal of Chemical Physics '''117''' 8898 (2002)]</ref> | |||
<ref>[http://dx.doi.org/10.1063/1.1797979 Matthew H. Ford, Scott M. Auerbach and P. A. Monson "On the mechanical properties and phase behavior of silica: A simple model based on low coordination and strong association", Journal of Chemical Physics '''121''' 8415 (2004)]</ref> | |||
<ref>[http://dx.doi.org/10.1063/1.3668603 Philipp Beck, Peter Brommer, Johannes Roth, and Hans-Rainer Trebin "Ab initio based polarizable force field generation and application to liquid silica and magnesia", Journal of Chemical Physics '''135''' 234512 (2011)]</ref> | |||
====Beest, Kramer and van Santen (BKS)==== | |||
<ref>[http://dx.doi.org/10.1103/PhysRevLett.64.1955 B. W. H. van Beest, G. J. Kramer and R. A. van Santen "Force fields for silicas and aluminophosphates based on ab initio calculations", Physical Review Letters '''64''' pp. 1955-1958 (1990)]</ref> | |||
====Woodcock, Angell and Cheeseman (WAC)==== | |||
<ref>[http://dx.doi.org/10.1063/1.433213 L. V. Woodcock, C. A. Angell and P. Cheeseman "Molecular dynamics studies of the vitreous state: Simple ionic systems and silica", Journal of Chemical Physics '''65''' pp. 1565- (1976)]</ref> | |||
==Phase diagram== | |||
<ref>[http://dx.doi.org/10.1103/PhysRevE.70.061507 Ivan Saika-Voivod, Francesco Sciortino, Tor Grande, and Peter H. Poole "Phase diagram of silica from computer simulation", Physical Review E '''70''' 061507 (2004)]</ref> | |||
====Critical point==== | |||
<ref>[http://dx.doi.org/10.1063/1.3023151 Emanuela Bianchi, Piero Tartaglia, and Francesco Sciortino "Theoretical and numerical estimates of the gas-liquid critical point of a primitive model for silica", Journal of Chemical Physics '''129''' 224904 (2008)]</ref> | |||
==Temperature of maximum density== | ==Temperature of maximum density== | ||
Silica has a temperature of [[Liquid phase density maximum |maximum density]] (TMD) | Silica has a temperature of [[Liquid phase density maximum |maximum density]] (TMD) | ||
<ref>[http://dx.doi.org/10.1103/PhysRevLett.79.2281 Peter H. Poole, Mahin Hemmati, and C. Austen Angell "Comparison of Thermodynamic Properties of Simulated Liquid Silica and Water", Physical Review Letters '''79''' pp. 2281-2284 (1997)]</ref> | |||
<ref>[http://dx.doi.org/10.1103/PhysRevE.66.011202 M. Scott Shell, Pablo G. Debenedetti, and Athanassios Z. Panagiotopoulos "Molecular structural order and anomalies in liquid silica", Physical Review E '''66''' 011202 (2002)]</ref> | |||
==Polymorphism== | ==Polymorphism== | ||
Silica has a number of crystal structures. | Silica has a number of crystal structures. | ||
<ref>[http://dx.doi.org/10.1103/PhysRevLett.80.2145 David M. Teter, Russell J. Hemley, Georg Kresse and Jürgen Hafner "High Pressure Polymorphism in Silica", Physical Review Letters '''80''' pp. 2145-2148 (1998)]</ref> | |||
==Polyamorphism== | ==Polyamorphism== | ||
Silica has a [[Polyamorphic systems |polyamorphic]] (liqid-liquid) phase transition | Silica has a [[Polyamorphic systems |polyamorphic]] (liqid-liquid) phase transition | ||
<ref>[http://dx.doi.org/10.1103/PhysRevLett.87.195501 G. D. Mukherjee, S. N. Vaidya, and V. Sugandhi "Direct Observation of Amorphous to Amorphous Apparently First-Order Phase Transition in Fused Quartz", Physical Review Letters '''87''' 195501 (2001)]</ref> | |||
<ref>[http://dx.doi.org/10.1038/35087524 Ivan Saika-Voivod, Peter H. Poole and Francesco Sciortino "Fragile-to-strong transition and polyamorphism in the energy landscape of liquid silica", Nature '''412''' pp. 514-517 (2001)]</ref> | |||
<ref>[http://dx.doi.org/10.1063/1.4984335 Renjie Chen, Erik Lascaris, and Jeremy C. Palmer "Liquid–liquid phase transition in an ionic model of silica", Journal of Chemical Physics 146, 234503 (2017)]</ref>. | |||
A recent study has concluded that neither the BKS nor the WAC models have a [[Critical points|critical point]] <ref>[http://dx.doi.org/10.1063/1.4879057 Erik Lascaris, Mahin Hemmati, Sergey V. Buldyrev, H. Eugene Stanley and C. Austen Angell "Search for a liquid-liquid critical point in models of silica", Journal of Chemical Physics '''140''' 224502 (2014)]</ref>. | |||
==References== | ==References== | ||
<references/> | |||
;Related reading | |||
*[http://dx.doi.org/10.1098/rsta.2004.1506 Ivan Saika-Voivod, Francesco Sciortino, Tor Grande, Peter H. Poole "Simulated silica", Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences '''363''' pp. 525-535 (2005)] | |||
*[http://dx.doi.org/10.1063/1.4885141 Chitra Rajappa, S. Bhuvaneshwari Sringeri, Yashonath Subramanian and J. Gopalakrishnan "A molecular dynamics study of ambient and high pressure phases of silica: Structure and enthalpy variation with molar volume", Journal of Chemical Physics '''140''' 244512 (2014)] | |||
*[http://dx.doi.org/10.1063/1.4913747 Erik Lascaris, Mahin Hemmati, Sergey V. Buldyrev, H. Eugene Stanley and C. Austen Angell "Diffusivity and short-time dynamics in two models of silica", Journal of Chemical Physics '''142''' 104506 (2015)] | |||
*[http://dx.doi.org/10.1063/1.4937394 Sergei Izvekov and Betsy M. Rice "A new parameter-free soft-core potential for silica and its application to simulation of silica anomalies", Journal of Chemical Physics '''143''' 244506 (2015)] | |||
[[category:Polyamorphic systems]] | [[category:Polyamorphic systems]] | ||
Latest revision as of 10:34, 23 June 2017
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Silica (Silicon dioxide) is a very interesting system, sharing many similarities with the physical properties of water.
Models[edit]
Beest, Kramer and van Santen (BKS)[edit]
Woodcock, Angell and Cheeseman (WAC)[edit]
Phase diagram[edit]
Critical point[edit]
Temperature of maximum density[edit]
Silica has a temperature of maximum density (TMD) [8] [9]
Polymorphism[edit]
Silica has a number of crystal structures. [10]
Polyamorphism[edit]
Silica has a polyamorphic (liqid-liquid) phase transition [11] [12] [13]. A recent study has concluded that neither the BKS nor the WAC models have a critical point [14].
References[edit]
- ↑ P. Tangney and S. Scandolo "An ab initio parametrized interatomic force field for silica", Journal of Chemical Physics 117 8898 (2002)
- ↑ Matthew H. Ford, Scott M. Auerbach and P. A. Monson "On the mechanical properties and phase behavior of silica: A simple model based on low coordination and strong association", Journal of Chemical Physics 121 8415 (2004)
- ↑ Philipp Beck, Peter Brommer, Johannes Roth, and Hans-Rainer Trebin "Ab initio based polarizable force field generation and application to liquid silica and magnesia", Journal of Chemical Physics 135 234512 (2011)
- ↑ B. W. H. van Beest, G. J. Kramer and R. A. van Santen "Force fields for silicas and aluminophosphates based on ab initio calculations", Physical Review Letters 64 pp. 1955-1958 (1990)
- ↑ L. V. Woodcock, C. A. Angell and P. Cheeseman "Molecular dynamics studies of the vitreous state: Simple ionic systems and silica", Journal of Chemical Physics 65 pp. 1565- (1976)
- ↑ Ivan Saika-Voivod, Francesco Sciortino, Tor Grande, and Peter H. Poole "Phase diagram of silica from computer simulation", Physical Review E 70 061507 (2004)
- ↑ Emanuela Bianchi, Piero Tartaglia, and Francesco Sciortino "Theoretical and numerical estimates of the gas-liquid critical point of a primitive model for silica", Journal of Chemical Physics 129 224904 (2008)
- ↑ Peter H. Poole, Mahin Hemmati, and C. Austen Angell "Comparison of Thermodynamic Properties of Simulated Liquid Silica and Water", Physical Review Letters 79 pp. 2281-2284 (1997)
- ↑ M. Scott Shell, Pablo G. Debenedetti, and Athanassios Z. Panagiotopoulos "Molecular structural order and anomalies in liquid silica", Physical Review E 66 011202 (2002)
- ↑ David M. Teter, Russell J. Hemley, Georg Kresse and Jürgen Hafner "High Pressure Polymorphism in Silica", Physical Review Letters 80 pp. 2145-2148 (1998)
- ↑ G. D. Mukherjee, S. N. Vaidya, and V. Sugandhi "Direct Observation of Amorphous to Amorphous Apparently First-Order Phase Transition in Fused Quartz", Physical Review Letters 87 195501 (2001)
- ↑ Ivan Saika-Voivod, Peter H. Poole and Francesco Sciortino "Fragile-to-strong transition and polyamorphism in the energy landscape of liquid silica", Nature 412 pp. 514-517 (2001)
- ↑ Renjie Chen, Erik Lascaris, and Jeremy C. Palmer "Liquid–liquid phase transition in an ionic model of silica", Journal of Chemical Physics 146, 234503 (2017)
- ↑ Erik Lascaris, Mahin Hemmati, Sergey V. Buldyrev, H. Eugene Stanley and C. Austen Angell "Search for a liquid-liquid critical point in models of silica", Journal of Chemical Physics 140 224502 (2014)
- Related reading
- Ivan Saika-Voivod, Francesco Sciortino, Tor Grande, Peter H. Poole "Simulated silica", Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 363 pp. 525-535 (2005)
- Chitra Rajappa, S. Bhuvaneshwari Sringeri, Yashonath Subramanian and J. Gopalakrishnan "A molecular dynamics study of ambient and high pressure phases of silica: Structure and enthalpy variation with molar volume", Journal of Chemical Physics 140 244512 (2014)
- Erik Lascaris, Mahin Hemmati, Sergey V. Buldyrev, H. Eugene Stanley and C. Austen Angell "Diffusivity and short-time dynamics in two models of silica", Journal of Chemical Physics 142 104506 (2015)
- Sergei Izvekov and Betsy M. Rice "A new parameter-free soft-core potential for silica and its application to simulation of silica anomalies", Journal of Chemical Physics 143 244506 (2015)