arXiv subjects

Felix C. Mocanu

Publications and source records attributed to Felix C. Mocanu.

4 recordsLinked to original sources

arXiv2026

On non-phononic modes and glassy dynamics

The relationship between vibrational modes and glassy dynamics has been an important and controversial topic of study for many decades. We introduce a family of glass-forming model potentials that have identical molecular and swap dynamics but different low-frequency vibrational modes. In sufficiently small systems low frequency modes do not hybridize with phonons, and this enables us to study their statistical properties independently. We investigate i) the role of the optimization algorithm used to find a minimum; ii) that of the finite-size effects; iii) that of the truncation of the interaction potential; and, iv) that of the parent temperature. We find that models with identical supercooled liquid structure and dynamics can have dramatically different non-phononic vibrational modes at low frequency, based on how the potential is truncated. These findings challenge ideas relating the low-frequency non-phononic vibrational modes with the slow supercooled liquid relaxation.

cond-mat.dis-nn↗

arXiv2023

Finding defects in glasses through machine learning

Structural defects control the kinetic, thermodynamic and mechanical properties of glasses. For instance, rare quantum tunneling two-level systems (TLS) govern the physics of glasses at very low temperature. Because of their extremely low density, it is very hard to directly identify them in computer simulations. We introduce a machine learning approach to efficiently explore the potential energy landscape of glass models and identify desired classes of defects. We focus in particular on TLS and we design an algorithm that is able to rapidly predict the quantum splitting between any two amorphous configurations produced by classical simulations. This in turn allows us to shift the computational effort towards the collection and identification of a larger number of TLS, rather than the useless characterization of non-tunneling defects which are much more abundant. Finally, we interpret our machine learning model to understand how TLS are identified and characterized, thus giving direct physical insight into their microscopic nature.

cond-mat.dis-nn↗

arXiv2023

Microscopic observation of two-level systems in a metallic glass model

The low-temperature quasi-universal behavior of amorphous solids has been attributed to the existence of spatially-localized tunneling defects found in the low-energy regions of the potential energy landscape. Computational models of glasses can be studied to elucidate the microscopic nature of these defects. Recent simulation work has demonstrated the means of generating stable glassy configurations for models that mimic metallic glasses using the swap Monte Carlo algorithm. Building on these studies, we present an extensive exploration of the glassy metabasins of the potential energy landscape of a variant of the most widely used model of metallic glasses. We carefully identify tunneling defects and reveal their depletion with increased glass stability. The density of tunneling defects near the experimental glass transition temperature appears to be in good agreement with experimental measurements.

cond-mat.dis-nn↗

arXiv2019

A first-principles study on the lattice thermal conductivity of irradiated glassy states of the Ge$_2$Sb$_2$Te$_5$ phase-change memory material

An analysis of thermal transients from non-equilibrium ab initio molecular-dynamics simulations can be used to calculate the thermal conductivity of materials with a short phonon mean-free path. We adapt the approach-to-equilibrium methodology to the three-dimensional case of a simulation that consists of a cubic core region at higher temperature approaching thermal equilibrium with a thermostatted boundary. This leads to estimates of the lattice thermal conductivity for the glassy state of the phase-change memory material, Ge$_2$Sb$_2$Te$_5$, which are close to previously reported experimental measurements. Self-atom irradiation of the material, modelled using thermal spikes and stochastic-boundary conditions, results in glassy models with a significant reduction of the lattice thermal conductivity compared to the pristine glassy structure. This approach may prove to be useful in technological applications, e.g. for the suppression of thermal cross-talk in phase-change memory and data-storage devices.

cond-mat.mtrl-sci↗