相关论文: A maximum density rule for surfaces of quasicrysta…

We show using computer simulations and mean field theory that a system of particles in two dimensions, when confined laterally by a pair of parallel hard walls within a quasi one dimensional channel, possesses several anomalous structural…

The crystal symmetry of a material dictates the type of topological band structures it may host, and therefore symmetry is the guiding principle to find topological materials. Here we introduce an alternative guiding principle, which we…

Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…

The interplay between order and geometry in soft condensed matter systems is an active field with many striking results and even more open problems. Ordered structures on curved surfaces appear in multi-electron helium bubbles, viral and…

An infinite crystal can be constructed by an infinite number of parallel two-dimensional (hkl) crystal planes coupled to each other. For crystals with negligible spin-orbit coupling, we report a rigorous proof of a criterion on the…

We use molecular dynamics computer simulations to study the equilibrium properties of the surface of amorphous silica. Two types of geometries are investigated: i) clusters with different diameters (13.5\AA, 19\AA, and 26.5\AA) and ii) a…

In this paper, based on the analysis of the formula (2.2) for calculating the elastic scattering diagrams of microparticles on a multilayer crystal surface, derived by the author in the article [3], it is shown that the stochastic approach…

We show by means of continuum theory and simulations that geometric percolation in uniaxial nematics of hard slender particles is fundamentally different from that in isotropic dispersions. In the nematic, percolation depends only very…

In this work, we present a model of the surface states of nonsymmorphic semimetals. These are derived from surface mass terms that lift the high degeneracy imposed in the band structure by the nonsymmorphic bulk symmetries. Reflecting the…

We calculate Root Mean Square (RMS) deviations from equilibrium for atoms in a two dimensional crystal with local (e.g. covalent) bonding between close neighbors. Large scale Monte Carlo calculations are in good agreement with analytical…

In order for surface scattering models to be accurate they must necessarily satisfy energy conservation and reciprocity principles. Roughness scattering models based on Kirchoff's approximation or perturbation theory do not satisfy these…

Finding the optimal random packing of non-spherical particles is an open problem with great significance in a broad range of scientific and engineering fields. So far, this search has been performed only empirically on a case-by-case basis,…

Are quasicrystals stable or metastable? Density functional theory (DFT) is often used to evaluate thermodynamic stability, but quasicrystals are long-range aperiodic and their energies cannot be calculated using conventional ab initio…

We study the three-dimensional structure formation when atoms are deposited onto a substrate with a decagonal quasicrystalline order. Molecular-dynamicscalculations show that the adsorbate layer consists of ordered nano-scale domains with…

We study roughness scaling of the outer surface and the internal porous structure of deposits generated with the three-dimensional bidisperse ballistic deposition (BBD), in which particles of two sizes are randomly deposited. Systematic…

A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…

We use inverse methods of statistical mechanics to explore trade-offs associated with designing interactions to stabilize self-assembled structures against changes in density or temperature. Specifically, we find isotropic,convex-repulsive…

Recently, level crossings in the energy bands of crystals have been identified as a key signature for topological phase transitions. Using realistic models we show that the parameter space controlling the occurrence of level coincidences in…

We prove a Large Deviations Principle (LDP) for systems of diffusions (particles) interacting through their ranks, when the number of particles tends to infinity. We show that the limiting particle density is given by the unique solution of…

The mechanical properties of metallic nanostructures are governed not only by topology but also by crystal symmetry and face-specific surface physics, which are typically absent from continuum topology optimization. We develop an…