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The lack of a well-defined equilibrium reference configuration has long hindered a comprehensive atomic-level understanding of liquid dynamics and properties. The Instantaneous Normal Mode (INM) approach, which involves diagonalizing the…
The developed computational approach is capable of initiating and propagating cracks inside materials and along material interfaces of general multi-domain structures under quasi-static conditions. Special attention is paid to particular…
Revealing the bonding and time-evolving atomic dynamics in functional materials with complex lattice structures can update the fundamental knowledge on rich physics therein, and also help to manipulate the material properties as desired. As…
Engineering phase change materials (PCM) to realize superior data storage devices requires a detailed understanding of crystallization kinetics and its temperature dependence. The temperature dependence of crystallization differs distinctly…
Understanding the way disordered particle packings transition between jammed (rigid) and unjammed (fluid) states is of both great practical importance and strong fundamental interest. The values of critical packing fraction (and other state…
We study the aggregation transition of a finite theta-polymer system in dependence on the bending stiffness $\kappa$ with the help of parallel multicanonical simulations. In order to distinguish amorphous aggregates from polymer bundles we…
Crystal structure modeling with graph neural networks is essential for various applications in materials informatics, and capturing SE(3)-invariant geometric features is a fundamental requirement for these networks. A straightforward…
Ge2Sb2Te5 and related phase change materials are highly unusual in that they can be readily transformed between amorphous and crystalline states using very fast melt, quench, anneal cycles, although the resulting states are extremely long…
Shape memory materials have gained considerable attention thanks to their ability to change physical properties when subjected to external stimuli such as temperature, pH, humidity, electromagnetic fields, etc. These materials are…
Amorphous (disordered) materials are solids that have shown great potential in various domains, including energy storage, thermal management, and advanced materials. Unlike crystalline materials that can be described by unit cells…
Monolayers of soft colloidal particles confined at fluid interfaces have been attracting increasing interest for fundamental studies and applications alike. However, establishing the relation between their internal architecture, which is…
Traditionally, phase transitions are explored using a combination of macroscopic functional characterization and scattering techniques, providing insight into average properties and symmetries of the lattice but local atomic level…
The application of amorphous chalcogenide alloys as data-storage media relies on their ability to undergo an extremely fast (10-100 ns) crystallisation once heated at sufficiently high temperature. However, the peculiar features that make…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
Iron oxides and oxyhydroxides are challenging to model computationally as competing phases may differ in formation energies by only several kJ/mol, they undergo magnetization transitions with temperature, their structures may contain…
Conducting polymer dendrite (CPD) morphogenesis is an electrochemical process that unlocks the potential to implement in materio evolving intelligence in electrical systems: As an electronic device experiences transient voltages in an…
Due to the strong quantum confinement effect, few-layer {\gamma}-InSe exhibits a layer-dependent bandgap, spanning the visible and near infrared regions, and thus recently draws tremendous attention. As a two-dimensional material, the…
Controlling the properties of organic/inorganic materials requires detailed knowledge of their molecular adsorption geometries. This is often unattainable, even with current state-of-the-art tools. Visualizing the structure of complex…
Entropy is a critical, but often overlooked, factor in determining the relative stabilities of crystal phases. The importance of entropy is most pronounced in softer materials, where small changes in free energy can drive phase transitions,…
In this paper, we use the first-order virtual element method (VEM) to investigate the effect of shape quality of polyhedra in the estimation of the critical time step for explicit three-dimensional elastodynamic finite element (FE)…