相关论文: The structure and composition statistics of 6A bin…
We investigate the structure of 13-particle clusters in binary alloys for various size ratios and different concentrations via MD simulation. Our goal is to predict which systems are likely to form local icosahedral structures when rapidly…
A new structure for ${\rm ZnI_2}$ is proposed which it exists in tetragonal state. In this structure the ${\rm ZnI_2}$ molecule exists in a nonlinear array and forms the basis of the tetragonal unit cell with one basis per unit cell. The…
We performed an extensive first-principles study of nanowires in various pentagonal structures by using pseudopotential plane wave method within the density functional theory. Our results show that nanowires of different types of elements,…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
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…
Owing to the fascinating physical characteristics of two-dimensional (2D) materials and their heterostructure, much effort has been devoted to exploring their basic physical properties as well as discovering other novel 2D materials.…
The study of the Cu-Sn-In ternary system has become of great importance in recent years, due to new environmental regulations forcing to eliminate the use of Pb in bonding technologies for electronic devices. A key relevant issue concerns…
The semimetallic Group V elements display a wealth of correlated electron phenomena due to a small indirect band overlap that leads to relatively small, but equal, numbers of holes and electrons at the Fermi energy with high mobility. Their…
The majority of star formation results in binaries or higher multiple systems, and planets in such systems are constrained to a limited range of orbital parameters in order to remain stable against perturbations from stellar companions.…
The observation of sub-grained cellular features in additively manufactured (AM)/selectively laser melted (SLM) 316L stainless steel components has remained an interesting, though incompletely understood phenomenon. However, the recently…
The zero-temperature phase diagram of binary mixtures of particles interacting via a screened Coulomb pair potential is calculated as a function of composition and charge ratio. The potential energy obtained by a Lekner summation is…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
High-throughput calculations are a very promising tool for screening a large number of compounds in order to discover new useful materials. Ternary intermetallic are thus investigated in the present work to find new compounds potentially…
Collagen fibrils, cable-like assemblies of long biological molecules, are dominant components of connective tissues. Their determinant morphological and functional roles motivated a large number of studies concerning their formation and…
Amorphous materials are integral part of todays technology, they commonly are performant and versatile in integration. Consequently, future applications increasingly aim to harvest the potential of the amorphous state. Establishing its…
The emergence of deep learning has brought the long-standing goal of comprehensively understanding and exploring crystalline materials closer to reality. Yet, universal exploration across all elements remains hindered by the combinatorial…
Carbon nanotubes and biological filaments each spontaneously assemble into kinked helices, rings, and "tennis racket" shapes due to competition between elastic and interfacial effects. We show that the slender geometry is a more important…
An RNA molecule is structured on several layers. The primary and most obvious structure is its sequence of bases, i.e. a word over the alphabet {A,C,G,U}. The higher structure is a set of one-to-one base-pairings resulting in a…
With first principles calculations, we predict a novel stable 2D layered structure for group VI elements Se and Te that we call square selenene and square tellurene, respectively. They have chair-like buckled structures similar to other…
Structural defects are ubiquitous in condensed matter, and not always a nuisance. For example, they underlie phenomena such as Anderson localization and hyperuniformity, and they are now being exploited to engineer novel materials. Here, we…