相关论文: Theory of dynamical stability for two- and three-d…

We study the dynamical stability of elemental two-dimensional (2D) metals from Li to Pb by calculating the phonon band structure from first principles, where 2D structures are assumed to be planer hexagonal, buckled honeycomb, and buckled…

Using first principles calculations, the energetic stability of two-dimensional (2D) binary compounds $XY$ is investigated, where $X$ and $Y$ indicate the metallic element from Li to Pb in the periodic table. Here, 1081 compounds in the…

We investigate the local structural fluctuations of a model equilibrium fluid with an aim of better understanding the structural basis of locally heterogeneous dynamics identified in recent simulations and experimental studies of…

Honeycomb structure has been frequently observed in two-dimensional (2D) materials. CuAu in the buckled honeycomb (BHC) structure has been synthesized recently, which is the first case of 2D intermetallic compounds. Here, the dynamical…

Using a global optimization approach that directly searches for the composition of greatest stability, we have been able to find the particularly stable structures for binary Lennard-Jones clusters with up to 100 atoms for a range of…

We study the statics and the dynamics of domain patterns in proper hexagonal-orthorhombic ferroelastics; these patterns are of particular interest because they provide a rare physical realization of disclinations in crystals. Both our…

A modification of structural phase-field crystal (XPFC) model for an arbitrary pair interaction potential is presented. Formation of 1D and 2D structures for the Lennard-Jones (LJ) potential was studied numerically. The equilibrium lattice…

We study nematic configurations within three-dimensional (3D) cuboids, with planar degenerate boundary conditions on the cuboid faces, in the Landau-de Gennes framework. There are two geometry-dependent variables: the edge length of the…

We consider a four-elastic-constant Landau-de Gennes energy characterizing nematic liquid crystal configurations described using the $Q$-tensor formalism. The energy contains a cubic term and is unbounded from below. We study dynamical…

A brief review is given of some well-known and some very recent results obtained in studies of two- and three-dimensional (2D and 3D) solitons. Both zero-vorticity (fundamental) solitons and ones carrying vorticity S = 1 are considered.…

We examine the changeover in the particle configurations and the dynamics in dense Lennard-Jones binary mixtures composed of small and large particles. By varying the composition at a low temperature, we realize crystal with defects,…

The discovery of graphene and other two-dimensional (2-D) materials has stimulated a general interest in low-dimensional (low-D) materials. Whereas long time ago, Peierls and Landau's theoretical work demonstrated that any one- and…

Metallenes are atomically thin two-dimensional (2D) materials lacking a layered structure in the bulk form. They can be stabilized by nanoscale constrictions like pores in 2D covalent templates, but the isotropic metallic bonding makes…

The alkali halides, known as ionic crystals, have the NaCl-type or CsCl-type structure as the ground state. We study the structural, vibrational, and electronic properties of two-dimensional (2D) ionic crystals from first-principles. Two…

We calculate mean square deviations for crystals in one and two dimensions. For the two dimensional lattices, we consider several distinct geometries (i.e. square, triangular, and honeycomb), and we find the same essential phenomena for…

Elucidating collective dynamics in crystalline systems is a common scientific question in multiple fields. In this work, by combination of high-precision numerical approach and analytical normal mode analysis, we systematically investigate…

What lattice Lennard-Jones (LJ) solid favors, the lattice identification of simulated system and the microstructures of liquid and non-crystalline solid are three important questions in condensed physics and material science and are…

We use inverse methods of statistical mechanics and computer simulations to investigate whether an isotropic interaction designed to stabilize a given two-dimensional (2D) lattice will also favor an analogous three-dimensional (3D)…

We report the first observation of homogeneous crystallization in simulated high-dimensional ($d > 3$) liquids that follow physically realistic dynamics and have system sizes that are large enough to eliminate the possibility that…

The relative stability of three-dimensional icosahedral quasicrystals in multi-component systems has been investigated based on a coupled-mode Swift-Hohenberg model with two-length-scales. A recently developed projection method, which…