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We determine the speed of a crystallisation (or more generally, a solidification) front as it advances into the uniform liquid phase after the system has been quenched into the crystalline region of the phase diagram. We calculate the front…
During the solidification of Al-Sm metallic glasses the evolution of the supercooled liquid atomic structure has been identified with an increasing population of icosahedral-like clusters with increasing Sm concentration. These clusters…
Motivated by applications in the medical sciences, we study finite chromatic sets in Euclidean space from a topological perspective. Based on the persistent homology for images, kernels and cokernels, we design provably stable homological…
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 apply microcanonical ensemble considerations to suggest that, whenever it may thermalize, a general disorder-free many-body Hamiltonian of a typical atomic system has solid-like eigenstates at low energies and fluid-type (and gaseous,…
Equilibrium molecular dynamics (EMD) simulations along with the Green-Kubo formula have been widely used to calculate lattice thermal conductivities. Previous studies, however, focused primarily on the calculated thermal conductivities,…
The realization of novel technological opportunities given by computational and autonomous materials design requires efficient and effective frameworks. For more than two decades, aflow++ (Automatic-Flow Framework for Materials Discovery)…
This paper summarizes a talk presented at the April NATO ASI on Spatiotemporal Chaos in Complex Fluids, in Santa Fe, NM. The paper gives reasons that make complex fluids good material systems for conducting experiments on pattern formation…
Existence and growth of amorphous order in supercooled liquids approaching glass transition is a subject of intense research. Even after decades of work, there is still no clear consensus on the molecular mechanisms that lead to a rapid…
Despite the extensive usage of oxide glasses for a few millennia, the composition-property relationships in these materials still remain poorly understood. While empirical and physics-based models have been used to predict properties, these…
We derive a phase diagram for amorphous solids and liquid supercooled water and explain why the amorphous solids of water exist in several different forms. Application of large-deviation theory allows us to prepare such phases in computer…
The motion of the structure determining components is highly collective, both in amorphous solids and in undercooled liquids. This has been deduced from experimental low temperature data in the tunneling regime as well as from the vanishing…
In this talk, after a short phenomenological introduction on glasses, I will describe some recent progresses that have been done in glasses using the replica method in the definition and in the evaluation of the configurational entropy (or…
We develop a generic strategy and simple numerical models for multi-component metallic glasses for which the swap Monte Carlo algorithm can produce highly stable equilibrium configurations equivalent to experimental systems cooled more than…
Diffusivity, a measure for how rapidly a fluid self-mixes, shows an intimate, but seemingly fragmented, connection to thermodynamics. On one hand, the "configurational" contribution to entropy (related to the number of mechanically-stable…
Pure glass is defined as a thermodynamic phase in which typical equilibrium particle configurations have macroscopic overlaps with one of some special irregular configurations. By employing 128-types of artificial molecules, a pure glass…
A system is glassy when the observation time is much smaller than the equilibration time. A unifying thermodynamic picture of the glassy state is presented. Slow configurational modes are in quasi-equilibrium at an effective temperature. It…
In this paper we show how almost cosymplectic structures are a natural framework to study thermodynamical systems. Indeed, we are able to obtain the same evolution equations obtained previously by Gay-Balmaz and Yoshimura (see Entropy,…
A groupoid $\Omega \left( \mathcal{B} \right)$ called material groupoid is naturally associated to any simple body $\mathcal{B}$. The material distribution is introduced due to the (possible) lack of differentiability of the material…
For substitutional alloys, typically refered to as classical discrete systems under constant composition, we theoretically examine the role of hidden structure information on evolution of nonlinearity (i.e., correspondence between a set of…