Related papers: A Universal Approach Towards Computational Charact…
As Large Language Models (LLMs) become increasingly integrated into our daily lives, the potential harms from deceptive behavior underlie the need for faithfully interpreting their decision-making. While traditional probing methods have…
We have developed a simulation technique that uses non-linear finite element analysis and elastic fracture mechanics to compute physically plausible motion for three-dimensional, solid objects as they break, crack, or tear. When these…
Large language models (LLMs) have exhibited considerable cross-lingual generalization abilities, whereby they implicitly transfer knowledge across languages. However, the transfer is not equally successful for all languages, especially for…
The current development of digital image correlation, whose displacement uncertainty is well below the pixel value, enables one to better characterise the behaviour of materials and the response of structures to external loads. A general…
In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various…
Property prediction accuracy has long been a key parameter of machine learning in materials informatics. Accordingly, advanced models showing state-of-the-art performance turn into highly parameterized black boxes missing interpretability.…
Plastic deformation of most crystalline materials is due to the motion of lattice dislocations. Therefore, the simulation of the interaction and dynamics of these defects has become state-of-the-art method to study work hardening, size…
Purely real space versions of the differential equations describing the kinematics of a dislocated crystalline medium are considered. The differential geometric structures associated with them are revealed.
The viscoplastic deformation (creep) of crystalline materials under constant stress involves the motion of a large number of interacting dislocations. Analytical methods and sophisticated `dislocation-dynamics' simulations have proved very…
Many materials such as martensitic or ferromagnetic crystals are observed to be in metastable states exhibiting a fine-scale, structured spatial oscillation called microstructure; and hysteresis is observed as the temperature, boundary…
The microscopic mechanism of the melting of a crystal is analyzed by the constant pressure Monte Carlo simulation of a Lennard-Jones fcc system. Beyond a temperature of the order of 0.8 of the melting temperature, we found that the relevant…
Dislocations in ceramics have enjoyed a long yet underappreciated research history. This brief historical overview and reflection on the current challenges provides new insights into using this line defect as a rediscovered tool for…
We provide a comprehensive theoretical framework to study how crystal dislocations influence the functional properties of materials, based on the idea of quantized dislocation, namely a "dislon". In contrast to previous work on dislons…
Stressed dislocation pattern formation in crystal plasticity at finite deformation is demonstrated for the first time. Size effects are also demonstrated within the same mathematical model. The model involves two extra material parameters…
In small volumes, sample dimensions are known to strongly influence mechanical behavior, especially strength and crystal plasticity. This correlation fades away at the so-called mesoscale, loosely defined at several micrometers in both…
Finding proper collective variables for complex systems and processes is one of the most challenging tasks in simulations, which limits the interpretation of experimental and simulated data and the application of enhanced sampling…
A dislocation, just like a phonon, is a type of atomic lattice displacement but subject to an extra topological constraint. However, unlike the phonon which has been quantized for decades, the dislocation has long remained classical. This…
With the increasing interplay between experimental and computational approaches at multiple length scales, new research directions are emerging in materials science and computational mechanics. Such cooperative interactions find many…
We use particle dynamics simulations to probe the correlations between noise and dynamics in a variety of disordered systems, including superconducting vortices, 2D electron liquid crystals, colloids, domain walls, and granular media. The…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…