Related papers: Kob-Andersen model crystal structure: genetic algo…
Dust particles immersed within a plasma environment, such as those found in planetary rings or comets, will acquire an electric charge. If the ratio of the inter-particle potential energy to average kinetic energy is large enough the…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
Stable or metastable crystal structures of assembled atoms can be predicted by finding the global or local minima of the energy surface within a broad space of atomic configurations. Generally, this requires repeated first-principles energy…
We use a random pinning procedure to investigate stable glassy states associated with large deviations of the activity in a model glass-former. We pin particles both from active (equilibrium) configurations and from stable (inactive) glassy…
Self-assembly of granular particles is of great interest in both applied and basic research. It is commonly observed that when randomly packed into a container, granular particles form disordered structures like glass. As the particles are…
Crystal structures define how matter is organized at the atomic level. In the realm of crystalline inorganic materials, new structure types are rarely found, and most experimentally-realized structural motifs were established decades ago.…
A structure prediction method is presented based on the Minima Hopping method. Optimized moves on the configurational enthalpy surface are performed to escape local minima using variable cell shape molecular dynamics by aligning the initial…
Crystallization from an amorphous atomic structure is usually seen as a spontaneous process in pursuit of a lower energy state, but for alloy systems it is often hard to elucidate because of the intrinsic structural and compositional…
A wide range of synthesized crystalline inorganic materials exhibit compositional disorder, where multiple atomic species partially occupy the same crystallographic site. As a result, the physical and chemical properties of such materials…
Generative models for materials, especially inorganic crystals, hold potential to transform the theoretical prediction of novel compounds and structures. Advancement in this field depends on robust benchmarks and minimal, information-rich…
Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here we propose a modification of this method in which the complex…
In many interesting physical settings, such as the vulcanization of rubber, the introduction of permanent random constraints between the constituents of a homogeneous fluid can cause a phase transition to a random solid state. In this…
Recent advances in classical density functional theory are combined with stochastic process theory and rare event techniques to formulate a theoretical description of nucleation, including crystallization, that can predict nonclassical…
Coulomb plasmas crystallize in a number of physical systems, such as dusty plasmas, neutron star crusts, and white dwarf cores. The crystal structure of the one component and binary plasma has received significant attention in the…
Although crystalline solids are characterized by their periodic structures, some are only periodic on average and deviate on a local scale. Distinct local orderings can exist with identical periodic structures making their differences…
Predicting the local dynamics of supercooled liquids based purely on local structure is a key challenge in our quest for understanding glassy materials. Recent years have seen an explosion of methods for making such a prediction, often via…
Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…
The complexity of condensed matter arises from emergent behaviors that cannot be understood by analyzing individual constituents in isolation. While traditional condensed-matter approaches-developed primarily for ideal crystalline…
As in many other fields, the rapid rise of generative artificial intelligence is reshaping materials discovery by offering new ways to propose crystal structures and, in some cases, even predict desired properties. This review provides a…
Atom arrangement plays a critical role in determining material properties. It is, therefore, essential for materials science and engineering to identify and characterize distinct atom configurations. Currently, crystal structures can be…