arXiv subjects

Matteo Cioni

Publications and source records attributed to Matteo Cioni.

4 recordsLinked to original sources

arXiv2024

Unsupervised Tracking of Local and Collective Defects Dynamics in Metals Under Deformation

Metals owe their unique mechanical properties to how defects emerge and propagate within their crystal structure under stress. However, the mechanisms leading from the early emerging (local) defects to the amplification of dislocations (collective plastic events) are not easy to track. Here, using tensile-stress atomistic simulations of a Copper lattice as a case study, we revisit this classical problem under a new perspective based on local dynamics rather than on purely structural arguments. We use a data-driven approach that allows tracking how local fluctuations emerge and accumulate in the atomic lattice in space and time, anticipating/determining the emergence of local or collective structural defects during deformation. Building solely on the general concepts of local fluctuations and spatiotemporal fluctuation correlations, this approach allows characterizing in a unique way the evolution through the elastic, plastic, and fracture phases, describing metals as complex systems where collective phenomena originate from local dynamical triggering events.

cond-mat.mtrl-sci↗

arXiv2024

Classification and Spatiotemporal Correlation of Dominant Fluctuations in Complex Dynamical Systems

The behavior of many complex systems, from nanostructured materials to animal colonies, is governed by local transitions that, while involving a restricted number of interacting units, may generate collective cascade phenomena. Tracking such local events and understanding how they emerge and propagate throughout these systems represent often a challenge. Common strategies monitor specific parameters, tailored ad hoc to describe certain systems, over time. However, such approaches typically require prior knowledge of the underpinning physics and are poorly transferable to different systems. Here we present LEAP, a general, transferable, agnostic analysis approach that can reveal precious information on the physics of a variety of complex dynamical systems simply starting from the trajectory of their constitutive units. Built on a bivariate combination of two abstract descriptors, LENS and {\tau}SOAP, the LEAP analysis allows (i) detecting the emergence of local fluctuations in simulation or experimentally-acquired trajectories of any type of multicomponent system, (ii) classifying fluctuations into categories, and (iii) correlating them in space and time. We demonstrate how LEAP, just building on the abstract concepts of local fluctuations and their spatiotemporal correlation, efficiently reveals precious insights on the emergence and propagation of local and collective phenomena in a variety of complex dynamical systems ranging from the atomic- to the microscopic-scale. Given its abstract character, we expect that LEAP will offer an important tool to understand and predict the behavior of systems whose physics is unknown a priori, as well as to revisit a variety of known complex physical phenomena under a new perspective.

physics.chem-ph↗

arXiv2023

Machine learning of microscopic structure-dynamics relationships in complex molecular systems

In many complex molecular systems, the macroscopic ensemble's properties are controlled by microscopic dynamic events (or fluctuations) that are often difficult to detect via pattern-recognition approaches. Discovering the relationships between local structural environments and the dynamical events originating from them would allow unveiling microscopic level structure-dynamics relationships fundamental to understand the macroscopic behavior of complex systems. Here we show that, by coupling advanced structural (e.g., Smooth Overlap of Atomic Positions, SOAP) with local dynamical descriptors (e.g., Local Environment and Neighbor Shuffling, LENS) in a unique dataset, it is possible to improve both individual SOAP- and LENS-based analyses, obtaining a more complete characterization of the system under study. As representative examples, we use various molecular systems with diverse internal structural dynamics. On the one hand, we demonstrate how the combination of structural and dynamical descriptors facilitates decoupling relevant dynamical fluctuations from noise, overcoming the intrinsic limits of the individual analyses. Furthermore, machine learning approaches also allow extracting from such combined structural/dynamical dataset useful microscopic-level relationships, relating key local dynamical events (e.g., LENS fluctuations) occurring in the systems to the local structural (SOAP) environments they originate from. Given its abstract nature, we believe that such an approach will be useful in revealing hidden microscopic structure-dynamics relationships fundamental to rationalize the behavior of a variety of complex systems, not necessarily limited to the atomistic and molecular scales.

physics.chem-ph↗

arXiv2022

Innate Dynamics and Identity Crisis of a Metal Surface Unveiled by Machine Learning of Atomic Environments

Metals are traditionally considered hard matter. However, it is well known that their atomic lattices may become dynamic and undergo reconfigurations even well-below the melting temperature. The innate atomic dynamics of metals is directly related to their bulk and surface properties. Understanding their complex structural dynamics is thus important for many applications but is not easy. Here we report deep-potential molecular dynamics simulations allowing to resolve at atomic-resolution the complex dynamics of various types of copper (Cu) surfaces, used as an example, near the H\"uttig ($\sim1/3$ of melting) temperature. The development of a deep neural network potential trained on DFT calculations provides a dynamically-accurate force field that we use to simulate large atomistic models of different Cu surface types. A combination of high-dimensional structural descriptors and unsupervised machine learning allows identifying and tracking all the atomic environments (AEs) emerging in the surfaces at finite temperatures. We can directly observe how AEs that are non-native in a specific (ideal) surface, but that are instead typical of other surface types, continuously emerge/disappear in that surface in relevant regimes in dynamic equilibrium with the native ones. Our analyses allow estimating the lifetime of all the AEs populating these Cu surfaces and to reconstruct their dynamic interconversions networks. This reveals the elusive identity of these metal surfaces, which preserve their identity only in part and in part transform into something else in relevant conditions. This also proposes a concept of "statistical identity" for metal surfaces, which is key for understanding their behaviors and properties.

cond-mat.mtrl-sci↗