3 Contrast between the network structure of SiO2 (a) and the metallic...Figure 4 Visualization of MD simulations of two tetrahedral glasses with vas...Figure 5 The collective atomic vibrations involved in the boson peak observe...Figure 6 Direct observation of the atomic structures of glasses. (a) Atomic ...Figure 7 Simple two‐dimensional models of glass structure created from spars...Figure 8 Microsegregation in network glasses. (a) Modified random network (M...16 Chapter 2.6Figure 1 Compositional environment of complex silicate melts and glasses. Pe...Figure 2 Distribution of intertetrahedral angle, ∠(Si–O–Si)o, in SiO2 glass ...Figure 3 Energetics of Al,Si substitution along meta‐aluminosilicate joins a...Figure 4 Summary of distribution of charge‐balancing cations (Na+ + K+ and C...Figure 5 Calculated distribution of NBO/T‐values of major groups of natural ...Figure 6 Distribution of network‐modifying cations (Na+, Ca2+, and Mg2+) in ...Figure 7 Abundance evolution (mol %) of Q 2, Q 3, and Q 4 species in alkali ...Figure 8 Enthalpy change, ∆H, for the disproportionation equilibrium, 2Qn Figure 9 Activation energy of viscous flow of aluminosilicate melts along th...Figure 10 Distribution of redox ratio of iron (Fe3+/∑Fe) among various commo...Figure 11 Activity coefficient ratio of Fe2+ and Fe3+ in CaO─SiO2 glasses fo...
17 Chapter 2.7Figure 1 Deformation of a finite network of four nodes. Lines represent line...Figure 2 Schematic of a Se‐chain with five seleniums connecting two Ge atoms...Figure 3 Schematic variation of degrees of freedom (f) in three supercooled ...Figure 4 Composition dependence of the glass transition temperature for the ...Figure 5 Variation of fragility with composition in the (a) sodium borate an...Figure 6 Contrast between strong (SiO2) and highly fragile (O‐Terphenyl, OTP...
18 Chapter 2.8Figure 1 Schematic representation of periodic boundary conditions.Figure 2 Examples of potential energy models: Morse and Buckingham potential...Figure 3 As defined by Eq. (20), total correlation functions T(r) of Mg2SiO4Figure 4 Comparisons between the experimental [13] and simulated [6] X‐ray (...Figure 5 Comparisons between the experimental [13] and simulated [6] X‐ray (...Figure 6 PDF functions in simulated B2O3 glass and their structural assignme...Figure 7 Bond angle distribution in simulated B2O3 glass.Figure 8 Torsion angle distribution in simulated B2O3 glass between BO3 and ...Figure 9 Ring size distribution in simulated B2O3 and SiO2 glasses [11]. Dat...Figure 10 Vibrational density of states in simulated B2O3 glass [6]. See tex...
19 Chapter 2.9Figure 1 Contributions of the various structural units of a sodium borosilic...Figure 2 Neutron and X‐ray structural factors (a and b panel, respectively) ...Figure 3 Structural differences between bulk (BW) and surface (SW) water in ...Figure 4 Effective neutron densities of states for a‐SiO2 as obtained from a...Figure 5 (a)–(c): Infrared spectra for amorphous SiO2 as obtained from ab in...Figure 6 Application of ab initio simulations to NMR spectroscopy [29]. (a)
20 Section IIIFigure 1 The influence of quench rate on the physical properties of a window...
21 Chapter 3.1Figure 1 Critical cooling rates for glass formation. Reduced glass transitio...Figure 2 Glass formation ranges in aluminosilicate systems (shaded areas)....Figure 3 Determination of the critical cooling rate from a time temperature ...Figure 4 Entropy of the amorphous and crystalline phases of diopside, CaMgSiFigure 5 Comparison between the heat capacities of amorphous o‐terphenol mea...
22 Chapter 3.2Figure 1 Entropies of the crystal, liquid, supercooled liquid and glass phas...Figure 2 Heat capacity of PVAc measured across the glass transition range by...Figure 3 Configurational heat capacity of PVAc across the glass transition r...Figure 4 Difference between the configurational enthalpy of PVAc and a zero ...Figure 5 Simulated affinities of o‐terphenyl in the glass transition range u...Figure 6 Effect of aging on the heat capacities of PVAc recorded upon heatin...Figure 7 Effect of aging on affinities calculated with the lattice‐hole mode...
23 Chapter 3.3Figure 1 The 2‐D projection of a typical 3‐D trajectory for 100 min for ϕ...Figure
