Related papers: Transition from Icosahedral to Decahedral Structur…
We study the low-temperature behavior of a simple cluster-crystal forming system through simulation. The phase behavior is found to be hybrid between the Gaussian core and penetrable sphere models. The system additionally exhibits a series…
In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we determine reaction pathways between the low energy isomers of one of these clusters,…
Understanding the covalent clathrate formation is a crucial point for the design of new superhard materials with intrinsic coupling of superhardness and metallic conductivity. Silicon clathrates have the archetype structures that can serve…
When a system undergoes a transition from a liquid to a solid phase, it passes through multiple intermediate structures before reaching the final state. However, our knowledge on the exact pathways of this process is limited, mainly due to…
A growing body of experiments display indirect evidence of icosahedral structures in supercooled liquid metals. Computer simulations provide more direct evidence but generally rely on approximate interatomic potentials of unproven accuracy.…
The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…
The temperature evolution of icosahedral medium-range order formed by interpenetrating icosahedra in CuZr metallic glass-forming liquids was investigated via molecular dynamics simulations. Scaling analysis based on percolation theory was…
The liquid-gas phase transition in finite nuclei is studied in a heated liquid-drop model where the nuclear drop is assumed to be in thermodynamic equilibrium with its own evaporated nucleonic vapor conserving the total baryon number and…
Ice nucleation is a process of great relevance in physics, chemistry, technology and environmental sciences, much theoretical and experimental efforts have been devoted to its understanding, but still it remains a topic of intense research.…
The melting-like transition in sodium clusters Na_N, with N=55, 92, and 142 is studied by using constant-energy molecular dynamics simulations. An orbital-free version of the Car-Parrinello technique is used which scales linearly with…
The van der Waals liquid orthoterphenyl has long been used as a model system in the study of the glass transition. Motivated by mode-coupling theory, extensive experiments have been undertaken to monitor the onset of structural relaxation…
The evolution of mesoscopic structure for cement-water mixtures turning into colloidal gels remains far from being understood. Recent neutron scattering investigations (Phys. Rev. Lett. 93, 255704 (2004); Phys. Rev. B. 72, 224208 (2005);…
A study of the shape transition from spherical to axially deformed nuclei in the even Ce isotopes using the nucleon-pair approximation of the shell model is reported. As long as the structure of the dominant collective pairs is determined…
We consider homogeneous crystallisation rates in confocal microscopy experiments on colloidal nearly hard spheres at the single particle level. These we compare with Brownian dynamics simuations by carefully modelling the softness in the…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
In order to understand the first stages of the nucleation of carbon nanotubes in catalytic processes, we present a tight-binding Monte Carlo study of the stability and cohesive mechanisms of different carbon structures deposited on nickel…
A stable core-shell structure with Ih symmetry, Au12@Au30, has been investigated by first-principles calculations. It is composed of an icosahedron core and an icosidodecahedron shell. The stability of the core-shell Au42 structure is…
We report elastic and inelastic neutron scattering experiments on different amorphous ice modifications. It is shown that an amorphous structure (HDA') indiscernible from the high-density phase (HDA), obtained by compression of crystalline…
Density-functional theory has been applied to investigate systematics of sodium clusters Na_n in the size range of n= 39-55. A clear evolutionary trend in the growth of their ground-state geometries emerges. The clusters at the beginning of…
In this work, we focus on different length scales within the dynamics of nucleons in conditions according to the neutron star crust, with a semiclassical molecular dynamics model, studying isospin symmetric matter at subsaturation…