Related papers: Evolutionary crystal structure prediction and nove…
Fast and accurate crystal structure prediction (CSP) algorithms and web servers are highly desirable for exploring and discovering new materials out of the infinite design space. However, currently, the computationally expensive first…
Ternary or more complex hydrogen-rich hydrides are the main hope of reaching room-temperature superconductivity at high pressures. Their chemical space is vast and its exploration is challenging. Here we report the investigation of the…
Amorphous multi-element materials offer unprecedented tunability in composition and properties, yet their rational design remains challenging due to the lack of predictive structure-property relationships and the vast configurational space.…
Crystal structure prediction (CSP) is now increasingly used in the discovery of novel materials with applications in diverse industries. However, despite decades of developments, the problem is far from being solved. With the progress of…
The growth of crystals confined in porous or cellular materials is ubiquitous in Nature and industry. Confinement affects the formation of biominerals in living organisms, of minerals in the Earth's crust and of salt crystals damaging…
The development of surrogate models to study uncertainties in hydrologic systems requires significant effort in the development of sampling strategies and forward model simulations. Furthermore, in applications where prediction time is…
Understanding the high-pressure behavior of C-H system is of great importance due to its key role in organic, bio-, petroleum and planetary chemistry. We have performed a systematic investigation of the pressure-composition phase diagram of…
We construct a new formulation that allows efficient exploration of steady-state accretion processes onto compact objects. Accretion onto compact objects is a common scenario in astronomy. These systems serve as laboratories to probe the…
Ultrastable glasses, amorphous solids with exceptionally low-energy states and enhanced kinetic, thermodynamic and mechanical stability, have long been a subject of intense experimental interest. Over the past decade, their computational…
We present a theoretical study of classical Wigner crystals in two- and three-dimensional isotropic parabolic traps aiming at understanding and quantifying the configurational uncertainty due to the presence of multiple stable…
We investigate the dynamics of cellular solidification patterns using three-dimensional phase-field simulations. The cells can organize into stable hexagonal patterns or exhibit unsteady evolutions. We identify the relevant secondary…
Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where…
Autonomous materials discovery with desired properties is one of the ultimate goals for materials science, and the current studies have been focusing mostly on high-throughput screening based on density functional theory calculations and…
The generation of plausible crystal structures is often the first step in predicting the structure and properties of a material from its chemical composition. Quickly generating and predicting inorganic crystal structures is important for…
The term "MAX phase" refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal and ceramic-like properties that have made these materials highly…
We present a simple yet effective method for structure prediction of two-dimensional structures. The method is based on a combination of neural networks and evolutionary techniques. It allows finding pristine 2D structures as well as…
The crystal structure of solid oxygen at low temperatures and at pressures up to 7 GPa is studied by theoretical calculations. In the calculations, the adiabatic potential of the crystal is approximated by a superposition of pair-potentials…
The rapid progress in precisely designing the surface decoration of patchy colloidal particles offers a new, yet unexperienced freedom to create building entities for larger, more complex structures in soft matter systems. However, it is…
We investigate theoretically globally nonuniform configurations of quantized-flux vortices in clean superconductors trapped by an external force field that induces a nonuniform vortex density profile. Using an extensive series of numerical…
With advancements in computational molecular modeling and powerful structure search methods, it is now possible to systematically screen crystal structures for small organic molecules. In this context, we introduce the Python package…