相关论文: Amorphous indium phosphide from first principles
We report density-functional based molecular dynamics simulations, that show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with local three-fold coordination to a 'diamond-like' liquid. We…
Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties…
In this paper the amorphous/solid to disorder liquid structural phase transitions of an anomalous confined fluid is analyzed using their local fractal dimension. The model is a system of particles interacting through a two length scales…
The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and…
An improved inverse simulated annealing method is presented to determine the structure of complex disordered systems from first principles in agreement with available experimental data or desired predetermined target properties. The…
The actinide elemental metals are scare, often toxic and radio active, causing challenges for both experiments and theory while offering fascinating physics. For practical purposes they are the prevalent building blocks for materials where…
All hard, convex shapes are conjectured by Ulam to pack more densely than spheres, which have a maximum packing fraction of {\phi} = {\pi}/\sqrt18 ~ 0.7405. For many shapes, simple lattice packings easily surpass this packing fraction. For…
Solid materials are commonly classified as crystalline or amorphous based on the presence or absence of long-range order.Metal-organic frameworks (MOFs), like other solids,also display markedly different properties and functions in these…
The atomic and electronic structure of the p-type transparent amorphous semiconductor CuI is calculated by ab-initio molecular dynamics. It is found to consist of a random tetrahedrally bonded network. The hole effective mass is found to be…
First-principles density-functional method is used to study the recently high-pressure synthesized compound PtC. It is confirmed by our calculations that the platinum carbide has a zinc-blende ground-state phase at zero pressure and the…
Polymeric nitrogen with single bonds can be created from the molecular form at high pressure and due to large energy difference between triple and single bonds it is interesting as energetic material. Its structure and properties are,…
A theory is constructed for dense ionic solutions near charged planar walls that is valid for strong inter-ionic correlations. This theory predicts a fluctuation-induced, first-order transition and spontaneous charge density ordering at the…
Modeling inorganic glasses requires an accurate representation of interatomic interactions, large system sizes to allow for intermediate-range structural order, and slow quenching rates to eliminate kinetically trapped structural motifs.…
The atomic and electronic structure of positively charged P vacancies on InP(110) surfaces is determined by combining scanning tunneling microscopy, photoelectron spectroscopy, and density-functional theory calculations. The vacancy…
We investigate the effect of annealed disorder on the mechanical properties and plasticity of a modeled amorphous solid by introducing a small fraction of heavy impurities into the material which resembles real experimental systems. The…
Elastic properties and internal states of isotropic sphere packings are studied by numerical simulations. Several numerical protocols to assemble dense configurations are compared. One, which imitates experiments with lubricated contacts,…
We report on the synthesis and structural characterization of the magnetocaloric FeMnP$_{0.75}$Si$_{0.25}$ compound. Two types of samples (as quenched and annealed) were synthesized and characterized structurally and magnetically. We have…
A new tetrahedral structure model was developed and the geometrical structure of jammed disordered packings of monodisperse spheres with different friction coefficients was systematically characterized. An intrinsic structure feature is…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
In this paper we describe a method to generate amorphous structures with arbitrary structural constraints. This method employs the Simulated Annealing algorithm to minimize a simple yet carefully tailored Cost Function (CF). The Cost…