Related papers: Quantifying the Structure of Disordered Materials
Polycrystalline materials can be viewed as composites of crystalline particles or grains separated from one another by thin amorphous grain boundary (GB) regions. While GB have been exhaustively investigated at low temperatures, where these…
Using molecular dynamics simulations, with a realistic many-body embedded-atom potential, and a novel method to characterize local order, we study the structure of pure nickel during the rapid quench of the liquid and in the resulting…
Here we introduce a variation of the trap model of glasses based on softness, a local structural variable identified by machine learning, in supercooled liquids. Softness is a particle-based quantity that reflects the local structural…
We explore the nature of glass-formation in variable spatial dimensionality ($d$) based on the generalized entropy theory, a synthesis of the Adam-Gibbs model with direct computation of the configurational entropy of polymer fluids using an…
The configurational entropy is one of the most important thermodynamic quantities characterizing supercooled liquids approaching the glass transition. Despite decades of experimental, theoretical, and computational investigation, a widely…
When metallic glasses (MGs) are subjected to mechanical loads, the plastic response of atoms is non-uniform. However, the extent and manner in which atomic environment signatures present in the undeformed structure determine this plastic…
The nature of yield in amorphous materials under stress has yet to be fully elucidated. In particular, understanding how microscopic rearrangement gives rise to macroscopic structural and rheological signatures in disordered systems is…
The nature of defects in amorphous materials, analogous to vacancies and dislocations in crystals, remains elusive. Here we explore their nature in a three-dimensional microscopic model glass-former which describes granular, colloidal,…
Much of our understanding of complex structures is based on simplification: for example, metal-organic frameworks are often discussed in the context of "nodes" and "linkers", allowing for a qualitative comparison with simpler inorganic…
Jamming is a phenomenon shared by a wide variety of systems, such as granular materials, foams, and glasses in their high density regime. This has motivated the development of a theoretical framework capable of explaining many of their…
Measuring, characterizing and modelling the slow dynamics of glassy soft matter is a great challenge, with an impact that ranges from industrial applications to fundamental issues in modern statistical physics, such as the glass transition…
We use the isoconfigurational (IC) ensemble to show the connection between emerging heterogeneities in the tetrahedral order parameter and the dynamic propensity in a mildly undercooled glass-forming liquid. We observe that spatially…
Metallic glasses have so far attracted considerable attention for their applications as bulk materials. However, new physics and applications often emerge by dimensional reduction from three dimension (3D) to two dimension (2D). Here, we…
Dense active systems are widespread in nature, examples range from bacterial colonies to biological tissues. Dense clusters of active particles can be obtained by increasing the packing fraction of the system or taking advantage of a…
Crystalline structure prediction is an essential prerequisite for designing materials with targeted properties. Yet, it is still an open challenge in materials design and drug discovery. Despite recent advances in computational materials…
Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A…
Long-term chemical durability of glass, crucial for immobilizing nuclear waste, is governed by glass properties such as composition, surface geometry, as well as external factors like thermodynamic conditions and surrounding medium. Despite…
Elucidating the interplay of stress and geometry is a fundamental scientific question arising in multiple fields. In this work, we investigate the geometric frustration of crystalline caps confined on the sphere in both elastic and plastic…
A simulation study demonstrates that localization can arise as the result of the breakdown of stable quasi-crystal-like atomic configurations. Samples produced at elevated quench rates and via more energetic processes contain a lower…
The number of distinguishable inherent structures of a liquid is the key component to understanding the thermodynamics of glass formers. In the case of hard potential systems such as hard discs, spheres and ellipsoids, an inherent structure…