Silica
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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)