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A new theoretical approach is presented for relating structural information to transport properties in ion conducting network glasses. It relies on the consideration of the different types of glass forming units and the charges associated…
We consider the physics of lattice bosons affected by disordered on-site interparticle interactions. Characteristic qualitative changes in the zero temperature phase diagram are observed when compared to the case of randomness in the…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
The Boson peak (BP), an excess of vibrational density of states, is ubiquitous for amorphous materials and is believed to hold the key to understanding the dynamics of glass and glass transition. Previous studies have established an energy…
Electron irradiation enables quantitative control over the plastic flow dynamics of silicate glasses, even far below the glass transition temperature. Through stress-relaxation experiments spanning ambient to near-glass-transition…
Experimental realizations of a variety of atomic binary Bose-Fermi mixtures have brought opportunities for studying composite quantum systems with different spin-statistics. The binary atomic mixtures can exhibit a structural transition…
We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…
In glasses, atomic disorder combined with atomic connectivity makes understanding of the nature of the vibrations much more complex than in crystals or molecules. With a simple model, however, it is possible to show how disorder generates…
Using molecular dynamics computer simulations we investigate how in silica the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample is cooled. By coupling the system to a heat bath with…
Machine Learning Interatomic Potentials play a fundamental role in computational chemistry and materials science, enabling applications from molecular dynamics simulations to drug design and materials discovery. While recent approaches can…
An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…
An analysis of the dynamics is performed, of exactly solvable models for fragile and strong glasses, exploiting the partitioning of the free energy landscape in inherent structures. The results are compared with the exact solution of the…
A new scheme for constructing approximate effective electron potentials within density-functional theory is proposed. The scheme consists of calculating the effective potential for a series of reference systems, and then using these…
Structure and properties of magnesium silicate and borate melts and glasses were investigated by using newly parameterized interaction potentials in molecular dynamics simulations and compared with those of calcium silicate and borate. The…
The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…
In this chapter, a study of the glass transitions in colloidal systems is presented, in connection with gelation, mainly from theoretical and simulation results. Mode Coupling Theory, which anticipated the existence of attraction driven…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
We report on a refined version of our spin-glass type approach to the low-temperature physics of structural glasses. Its key idea is based on a Born von Karman expansion of the interaction potential about a set of reference positions in…
When a liquid is cooled well below its melting temperature at a rate that exceeds the critical cooling rate $R_c$, the crystalline state is bypassed and an amorphous glassy state forms instead. $R_c$ (or the corresponding critical casting…