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A rigorous data-driven approach to defect nucleation in metals linking kinetic properties and (dis)order parameters

https://doi.org/10.1063/5.0342563
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Outgoing claims: the papers this work cites, builds on, or argues with.

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Sampling Real‐Time Atomic Dynamics in Metal Nanoparticles by Combining Experiments, Simulations, and Machine Learning
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Kinetische Behandlung der Keimbildung in übersättigten Dämpfen
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Transition Path Sampling and Other Advanced Simulation Techniques for Rare Events
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Kinetic moments method for the canonical ensemble distribution
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Origins and implications of temperature-dependent activation energy barriers for dislocation nucleation in face-centered cubic metals
inferredcites →https://doi.org/10.1016/j.actamat.2018.12.048openalex-snapshot
Controlling dislocation nucleation-mediated plasticity in nanostructures via surface modification
inferredcites →https://doi.org/10.1016/j.actamat.2020.07.008openalex-snapshot
Theory of double-kink nucleation in dilute BCC alloys
inferredcites →https://doi.org/10.1016/j.actamat.2022.118155openalex-snapshot
Atomistic modeling of surface and grain boundary dislocation nucleation in FCC metals
inferredcites →https://doi.org/10.1016/j.cossms.2023.101093openalex-snapshot
Recent advances in describing and driving crystal nucleation using machine learning and artificial intelligence
inferredcites →https://doi.org/10.1016/j.cpc.2021.108171openalex-snapshot
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
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On the nonlocal nature of dislocation nucleation during nanoindentation
inferredcites →https://doi.org/10.1021/acs.chemrev.5b00744openalex-snapshot
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations
inferredcites →https://doi.org/10.1021/acs.jctc.0c00355openalex-snapshot
Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems
inferredcites →https://doi.org/10.1021/acs.jctc.2c00324openalex-snapshot
Free Energy Landscapes, Diffusion Coefficients, and Kinetic Rates from Transition Paths
inferredcites →https://doi.org/10.1021/acs.jctc.3c00158openalex-snapshot
Optimal Reaction Coordinates and Kinetic Rates from the Projected Dynamics of Transition Paths
inferredcites →https://doi.org/10.1021/acs.jctc.3c00722openalex-snapshot
Machine Learning Nucleation Collective Variables with Graph Neural Networks
inferredcites →https://doi.org/10.1021/acs.jctc.5c00097openalex-snapshot
LeaPP: Learning Pathways to Polymorphs through Machine Learning Analysis of Atomic Trajectories
inferredcites →https://doi.org/10.1021/acs.jpclett.3c03561openalex-snapshot
Divergence among Local Structure, Dynamics, and Nucleation Outcome in Heterogeneous Nucleation of Close-Packed Crystals
inferredcites →https://doi.org/10.1021/j100303a014openalex-snapshot
Molecular dynamics study of melting and freezing of small Lennard-Jones clusters
inferredcites →https://doi.org/10.1021/jacs.0c10663openalex-snapshot
Role of Nanoscale Interfacial Proximity in Contact Freezing in Water
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Optimizing Nucleus Size Metrics for Liquid–Solid Nucleation from Transition Paths of Near-Nanosecond Duration
inferredcites →https://doi.org/10.1038/nature24279openalex-snapshot
Role of stacking disorder in ice nucleation
inferredcites →https://doi.org/10.1038/ncomms15372openalex-snapshot
Enhanced heterogeneous ice nucleation by special surface geometry
inferredcites →https://doi.org/10.1038/nmat4288openalex-snapshot
Measuring surface dislocation nucleation in defect-scarce nanostructures
inferredcites →https://doi.org/10.1038/s41467-025-56272-4openalex-snapshot
Anomalous entropy-driven kinetics of dislocation nucleation
inferredcites →https://doi.org/10.1038/s41560-018-0184-2openalex-snapshot
Nucleation of dislocations and their dynamics in layered oxide cathode materials during battery charging
inferredcites →https://doi.org/10.1038/s41567-023-02243-9openalex-snapshot
Non-affine atomic rearrangement of glasses through stress-induced structural anisotropy
inferredcites →https://doi.org/10.1038/s42004-023-00936-zopenalex-snapshot
Machine learning of atomic dynamics and statistical surface identities in gold nanoparticles
inferredcites →https://doi.org/10.1039/c6fd00147eopenalex-snapshot
Effective dynamics along given reaction coordinates, and reaction rate theory
inferredcites →https://doi.org/10.1063/1.447334openalex-snapshot
A unified formulation of the constant temperature molecular dynamics methods
inferredcites →https://doi.org/10.1063/1.4953676openalex-snapshot
Evaluation of copper, aluminum, and nickel interatomic potentials on predicting the elastic properties
inferredcites →https://doi.org/10.1063/5.0010074openalex-snapshot
Identification of a multi-dimensional reaction coordinate for crystal nucleation in Ni3Al
inferredcites →https://doi.org/10.1063/5.0139010openalex-snapshot
Innate dynamics and identity crisis of a metal surface unveiled by machine learning of atomic environments
inferredcites →https://doi.org/10.1063/5.0147025openalex-snapshot
TimeSOAP: Tracking high-dimensional fluctuations in complex molecular systems via time variations of SOAP spectra
inferredcites →https://doi.org/10.1063/5.0169050openalex-snapshot
Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models
inferredcites →https://doi.org/10.1063/5.0261449openalex-snapshot
Data-driven assessment of optimal spatiotemporal resolutions for information extraction in noisy time series data
inferredcites →https://doi.org/10.1063/5.0265378openalex-snapshot
Unsupervised tracking of local and collective defects dynamics in metals under deformation
inferredcites →https://doi.org/10.1073/pnas.1509267112openalex-snapshot
Direct calculation of ice homogeneous nucleation rate for a molecular model of water
inferredcites →https://doi.org/10.1073/pnas.1906502116openalex-snapshot
Unbiased atomistic insight in the competing nucleation mechanisms of methane hydrates
inferredcites →https://doi.org/10.1073/pnas.2300565120openalex-snapshot
Detecting dynamic domains and local fluctuations in complex molecular systems via timelapse neighbors shuffling
inferredcites →https://doi.org/10.1073/pnas.2403771121openalex-snapshot
Layer-by-layer unsupervised clustering of statistically relevant fluctuations in noisy time-series data of complex dynamical systems
inferredcites →https://doi.org/10.1080/14786430802206482openalex-snapshot
Analysis of semi-empirical interatomic potentials appropriate for simulation of crystalline and liquid Al and Cu
inferredcites →https://doi.org/10.1088/0034-4885/69/4/r04openalex-snapshot
Multi-excitation entropy: its role in thermodynamics and kinetics
inferredcites →https://doi.org/10.1088/0965-0393/20/8/085007openalex-snapshot
Automated identification and indexing of dislocations in crystal interfaces
inferredcites →https://doi.org/10.1088/2632-2153/adfa66openalex-snapshot
A data driven approach to classify descriptors based on their efficiency in translating noisy trajectories into physically-relevant information
inferredcites →https://doi.org/10.1093/pnasnexus/pgaf038openalex-snapshot
Classification and spatiotemporal correlation of dominant fluctuations in complex dynamical systems
inferredcites →https://doi.org/10.1098/rspa.2005.1645openalex-snapshot
Size dependence and stochastic nature of yield strength of micron-sized crystals: a case study on Ni 3 Al
inferredcites →https://doi.org/10.1103/physrevb.58.11085openalex-snapshot
Dislocation nucleation and defect structure during surface indentation
inferredcites →https://doi.org/10.1103/physrevb.63.224106openalex-snapshot
Structural stability and lattice defects in copper: Ab initio , tight-binding, and embedded-atom calculations
inferredcites →https://doi.org/10.1103/physrevb.76.144108openalex-snapshot
Activation enthalpy for kink-pair nucleation on dislocations: Comparison between static and dynamic atomic-scale simulations
inferredcites →https://doi.org/10.1103/physrevb.83.184205openalex-snapshot
Approximate analytical description of the nonaffine response of amorphous solids
inferredcites →https://doi.org/10.1103/physrevb.84.024118openalex-snapshot
Atomistic predictions of dislocation nucleation with transition state theory
inferredcites →https://doi.org/10.1103/physrevb.93.094204openalex-snapshot
Local inversion-symmetry breaking controls the boson peak in glasses and crystals
inferredcites →https://doi.org/10.1103/physreve.107.l012601openalex-snapshot
Critical comparison of general-purpose collective variables for crystal nucleation
inferredcites →https://doi.org/10.1103/physreve.108.044101openalex-snapshot
General theory of the viscosity of liquids and solids from nonaffine particle motions
inferredcites →https://doi.org/10.1103/physreve.109.l053002openalex-snapshot
Topological characterization of rearrangements in amorphous solids
inferredcites →https://doi.org/10.1103/physreve.55.2496openalex-snapshot
High-accuracy discrete path integral solutions for stochastic processes with noninvertible diffusion matrices
inferredcites →https://doi.org/10.1103/physreve.57.7192openalex-snapshot
Dynamics of viscoplastic deformation in amorphous solids
inferredcites →https://doi.org/10.1103/physreve.91.010301openalex-snapshot
Affine and nonaffine motions in sheared polydisperse emulsions
inferredcites →https://doi.org/10.1103/physrevlett.127.015501openalex-snapshot
Plasticity in Amorphous Solids Is Mediated by Topological Defects in the Displacement Field
inferredcites →https://doi.org/10.1103/physrevlett.128.155501openalex-snapshot
Nonaffine Strains Control Ductility of Metallic Glasses
inferredcites →https://doi.org/10.1119/1.11117openalex-snapshot
Solid State Physics
inferredcites →https://doi.org/10.1140/epje/i2016-16077-6openalex-snapshot
Pathways to self-organization: Crystallization via nucleation and growth
inferredcites →https://doi.org/10.1146/annurev-matsci-091819-015500openalex-snapshot
Frontiers in the Simulation of Dislocations
inferredcites →https://doi.org/10.1557/jmr.2011.275openalex-snapshot
Predicting the dislocation nucleation rate as a function of temperature and stress

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