Related papers: Structural Signatures for Thermodynamic Stability …
The development by machine learning of models predicting materials' properties usually requires the use of a large number of consistent data for training. However, quality experimental datasets are not always available or self-consistent.…
We use extensive classical molecular dynamics simulations to calculate the thermal conductivity of a model silica glass. Apart from the potential parameters, this is done with no other adjustable quantity and the standard equations of heat…
Liquids are in thermal equilibrium and have a non-zero static structure factor S(Q->0) = [<N^2>-<N>^2]/<N> = rho*k_B*T*Chi_T where rho is the number density, T is the temperature, Q is the scattering vector and Chi_T is the isothermal…
Recent advances in physics-augmented neural networks have enabled thermodynamically consistent data-driven constitutive modeling of complex inelastic materials. Most existing approaches, however, implicitly adopt a specific thermodynamic…
We develop a transferable machine learning model which predicts structural relaxation from amorphous supercooled liquid structures. The trained networks are able to predict dynamic heterogeneity across a broad range of temperatures and time…
Using a well defined soft model glass in the framework of Molecular Dynamics simulations, the inherent structures are probed by means of a recently developed deformation protocol that aims to capture the Dynamical Heterogeneities (DH), as…
The thermodynamic properties of subsystems in strong interaction with the neighborhood can largely differ from the standard behavior. Here we study the thermodynamic properties of rings and triplets in equilibrated disordered 2D-silica.…
Few questions in condensed matter science have proven as difficult to unravel as the interplay between structure and dynamics in supercooled liquids and glasses. The conundrum: close to the glass transition, the dynamics slow down…
The fragility of a glassforming liquid characterizes how rapidly its relaxation dynamics slow down with cooling. The viscosity of strong liquids follows an Arrhenius law with a temperature-independent barrier height to rearrangements…
The present investigation examines the relationship between structural order, diffusivity anomalies, and density anomalies in liquid silica by means of molecular dynamics simulations. We use previously defined orientational and…
Enhancing the kinetic stability of glasses often necessitates deepening thermodynamic stability, which typically compromises ductility due to increased structural rigidity. Decoupling these properties remains a critical challenge for…
Silica is the paradigmatic network glass-former and understanding its response to pressure is essential for comprehending the mechanical properties of silica-based materials and the behavior of silicate melts in the Earth's interior. While…
Dynamic and structural heterogeneities play an important role in glass transition phenomena and in the formation of amorphous structures. Since structure and dynamics are mutually related, it is expected that there exists some relation…
We investigate numerically the identification of relevant structural features that contribute to the dynamical heterogeneity in a model glass-forming liquid. By employing the recently proposed information imbalance technique, we select…
The inherent structure approach, wherein thermodynamic and structural changes in glass forming liquids are analyzed in terms of local potential energy minima that the liquid samples, has recently been applied extensively to the study of…
Turbulence is crucial for protoplanetary disk dynamics, and Vertical Shear Instability (VSI) is a promising mechanism in outer disk regions to generate turbulence. We use Athena++ radiation module to study VSI in full and transition disks,…
We analyse the connections between structure and dynamics in two model glass-formers, using the mutual information between an initial configuration and the ensuing dynamics to compare the predictive value of different structural…
Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method of new materials design, the issues of its robustness, reliability, and stability are still not resolved and even not…
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…
Data-driven approaches to inferring the local structures responsible for plasticity in amorphous materials have made substantial contributions to our understanding of the failure, flow, and rearrangement dynamics of supercooled fluids. Some…