Related papers: Kob-Andersen model crystal structure: genetic algo…
A novel form of amorphous matter characterized by marginal stability was recently discovered in the mean-field theory of structural glasses. Using this approach, we provide complete phase diagrams delimiting the location of the marginally…
A glass is conventionally obtained by cooling a bulk supercooled liquid through its glass transition temperature. The discovery of ultrastable glasses prepared using physical vapor deposition, together with the recent multiplication of…
The binary Kob-Andersen (KA) Lennard-Jones mixture is the standard model for computational studies of viscous liquids and the glass transition. For very long simulations the viscous KA system crystallizes, however, by phase separating into…
Phase selection in deeply undercooled liquids and devitrified glasses during heating involves complex interplay between the barriers to nucleation and the ability for these nuclei to grow. During the devitrification of glassy alloys,…
We introduce a computational method to optimize target physical properties in the full configuration space regarding atomic composition, chemical stoichiometry, and crystal structure. The approach combines the universal potential of the…
Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…
A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of…
Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…
Spatial ordering of matter elicits exotic properties sometimes absent from a material's constituents. A few highly mineralised natural materials achieve high toughness through delocalised damage, whereas synthetic particulate composites…
Crystals spontaneously break the continuous translation symmetry in space, despite the invariance of the underlying energy function. This has triggered suggestions of time crystals analogously lifting translational invariance in time.…
Below the melting temperature $T_m$ crystals are the stable phase of typical elemental or molecular systems. However, cooling down a liquid below $T_m$, crystallization is anything but inevitable. The liquid can be supercooled, eventually…
Models for RNA secondary structures (the topology of folded RNA) without pseudo knots are disordered systems with a complex state-space below a critical temperature. Hence, a complex dynamical (glassy) behavior can be expected, when…
When the discrete time-translation symmetry of isolated, periodically driven systems is spontaneously broken, a new phase of matter can emerge. We review some recent developments on both the theoretical underpinnings and experimental…
The ability to control the crystallization behaviour (including its absence) of particles, be they biomolecules such as globular proteins, inorganic colloids, nanoparticles, or metal atoms in an alloy, is of both fundamental and…
Nanotubular materials inspired by crystalline diborides such as AlB_2 are proposed. The atomic structure, in particular the basic chemical question of where to put Al atoms in order to stabilize nanotubular Al-B systems, is investigated…
Biomolecules composed of a limited set of chemical building blocks can co-localize into distinct, spatially segregated compartments known as biomolecular condensates. While many condensates are known to form spontaneously via phase…
Crystallization represents the prime example of a disorder order transition. In realistic situations, however, container walls and impurities are frequently present and hence crystallization is heterogeneously seeded. Rarely the seeds are…
The local structure study reveals important aspects of the physical properties, because it is closely related to the electronic structure. Standard crystallographic analysis based on a space group fails to observe disorder in the crystal…
Many biological systems can be described by finite Markov models. A general method for simplifying master equations is presented that is based on merging adjacent states. The approach preserves the steady-state probability distribution and…
We propose a simple and versatile model to understand the deviations from the well-known Kolmogorov-Johnson-Mehl-Avrami kinetics theory found in metal recrystallization and amorphous semiconductor crystallization. We analyze the kinetics of…