相关论文: Equilibrium structure of decagonal AlNiCo
We incorporate realistic pair potential energies directly into a non-linear least-square fit of diffraction data to quantitatively compare structure models with experiment for the Ni-rich $d$(AlNiCo) quasicrystal. The initial structure…
We explore the behavior of two-dimensional patchy colloidal particles with 8 or 10 symmetrically arranged patches by employing Monte-Carlo simulations. The particles interact according to an isotropic pair potential that possesses only one…
In the Al-Co-Cu alloy system, both the decagonal quasicrystal with the space group of $P\overline{10}m2$ and its approximant Al$_{13}$Co$_4$ phase with monoclinic $Cm$ symmetry are present around 20 at.% Co-10 at.% Cu. In this study, we…
Park {\it et al.} have reported eight times greater atomic-scale friction in the periodic than in the quasiperiodic direction on the two-fold face of a decagonal Al-Ni-Co quasicrystal. We present results of molecular-dynamics simulations…
The grand canonical Monte Carlo method is employed to study the adsorption of Xe on a quasicrystalline Al-Ni-Co surface. The calculation uses a semiempirical gas-surface interaction, based on conventional combining rules and the usual…
This paper compares two approaches for investigating the near-surface composition profile that results from surface segregation in the so-called Cantor alloy, an equi-molar alloy of CoCrFeMnNi. One approach consists of atomistic computer…
Lubricants can affect quasicrystalline coatings surfaces by modifying commensurability of the interfaces. We report results of the first computer simulation studies of physically adsorbed hydrocarbons on a quasicrystalline surface: methane,…
A binary lattice gas model that allows for multiple occupancy of lattice sites, inspired by recent coarse-grained descriptions of solutions of interacting polymers, is investigated by combining the steepest descent approximation with an…
The lattice gas model for adsorption of alkaline elements on W(112) surface is studied by Monte Carlo simulations. The model includes dipole--dipole interaction as well as long-range indirect interaction. The numerical results show that…
A structure model of atoms of two sizes, interacting with Lennard-Jones potentials and simulated by molecular dynamics, was observed to freeze into a decagonal quasicrystal dominated by Frank-Kasper coordination shells and closely related…
Scanning tunnelling microscopy has been used to study the formation of a Bi monolayer deposited on the five-fold surface of i-Al70Pd21Mn9. Upon deposition of low sub-monolayer coverages, the nucleation of pentagonal clusters of Bi adatoms…
We use replica exchange Monte-Carlo simulations to measure the equilibrium equation of state of the disordered fluid state for a binary hard sphere mixture up to very large densities where standard Monte-Carlo simulations do not easily…
The electronic structures of hexagonal beta-Al9Mn3Si and phi-Al10Mn3 are investigated through self-consistent calculations carried out using the LMTO method. This ab-initio approach is combined with an analysis of a simplified hamiltonian…
Motivated by recent experimental findings, we investigate the possible occurrence and characteristics of quasicrystalline order in two-dimensional mixtures of point dipoles with two sorts of dipole moments. Despite the fact that the dipolar…
We present evidence for a novel finite-temperature phase transition in the phason elasticity of quasicrystals. A tiling model for energetically stabilized decagonal quasicrystals has been studied in an extensive series of Monte Carlo…
The vacancy concentration at finite temperatures is studied for a series of (CoCrFeMn)$_{1-x_\mathrm{Ni}}$Ni$_{x_\mathrm{Ni}}$ alloys by grand-canonical Monte-Carlo (MC) simulations. The vacancy formation energies are calculated from a…
We introduce an anisotropic two-dimensional lattice gas model of metal terminated II-IV(001) seminconductor surfaces. Important properties of this class of materials are represented by effective NN and NNN interactions, which result in the…
We propose a means to realize two-dimensional quasiperiodic structures by trapping atoms in an optical potential. The structures have eight-fold symmetry and are closely related to the well-known quasiperiodic octagonal (Ammann-Beenker)…
Surfaces in i-Al68Pd23Mn9 as observed with STM and LEED experiments show atomic terraces in a Fibonacci spacing. We analyze them in a bulk tiling model due to Elser which incorporates many experimental data. The model has dodecahedral…
The phase stability of NiAl clusters of nanometer size was studied by using the embedded atom model and Monte Carlo simulation techniques. For temperatures of 500 and 1000 K and for a range of compositions below 70 at.% Al, the equilibrium…