相关论文: The local atomic packing of a single-component gla…

This paper presents an experimental and theoretical study of the distribution of carbon atoms in the octahedral interstitial sites of the face-centered cubic (fcc) phase of the iron-carbon system. The experimental part of the work consists…

The conventional theory of homogeneous and heterogeneous nucleation in a supersaturated vapor is tested by Monte Carlo simulations of the lattice gas (Ising) model with nearest-neighbor attractive interactions on the simple cubic lattice.…

We present molecular dynamics simulations of a binary Lennard-Jones mixture at temperatures below the kinetic glass transition. The ``mobility'' of a particle is characterized by the amplitude of its fluctuation around its average position.…

We present a molecular dynamics study on atomic self-diffusion in Frank-Kasper type dodecagonal quasicrystals. It is found that the quasicrystal-specific flip mechanism for atomic diffusion as predicted by Kalugin and Katz, indeed occurs in…

We present molecular dynamics results for a two component, two-dimensional Lennard-Jones supercooled liquid near the glass transition. We find that the supercooled liquid is spatially heterogeneous and that there are long-lived clusters…

The atomic-level structures of liquids and glasses are amorphous, lacking long-range order. We characterize the atomic structures by integrating radial distribution functions (RDF) from molecular dynamics (MD) simulations for several…

In glasses, atomic disorder combined with atomic connectivity makes understanding of the nature of the vibrations much more complex than in crystals or molecules. With a simple model, however, it is possible to show how disorder generates…

Primary crystallization in high Al-content metallic glasses is driven by nanometer-diameter regions with internal structure similar to fcc Al. Comparison of fluctuation electron microscopy (FEM) data to FEM simulations of fcc Al clusters…

The formation, growth, structure and cluster size distribution (CSD) properties in a two-dimensional system of particles interacting with Lennard-Jones (LJ) potential under controlled cooling condition have been studied using Monte-Carlo…

The apex atom of a W scanning probe tip reveals a non-spherical charge distribution as probed by a CO molecule bonded to a Cu(111) surface [Welker et al. Science, 336, 444 (2012)]. Three high-symmetry images were observed and related to…

The complex behavior of confined fluids arising due to a competition between layering and local packing can be disentangled by considering quasi-confined liquids, where periodic boundary conditions along the confining direction restore…

We use molecular dynamics simulation to study the relationship between structure and dynamics in supercooled binary Lennard--Jones nanoparticles over a range of particle sizes. The glass transition temperature of the nanoparticles is found…

We address the crystallization of monodisperse hard spheres in terms of the properties of finite- size crystalline clusters. By means of large scale event-driven Molecular Dynamics simulations, we study systems at different packing…

We study the spontaneous crystallization of an assembly of highly monodisperse steel spheres under shaking, as it evolves from localized icosahedral ordering towards a packing reaching crystalline ordering. Towards this end, real space…

Using molecular dynamics simulations, with a realistic many-body embedded-atom potential, and a novel method to characterize local order, we study the structure of pure nickel during the rapid quench of the liquid and in the resulting…

We use computer simulations to study the microscopic dynamics of an athermal assembly of soft particles near the fluid-to-solid, jamming transition. Borrowing tools developed to study dynamic heterogeneity near glass transitions, we…

We introduce a topology ${\cal T}$ on the space $U$ of uniformly discrete subsets of the Euclidean space. Assume that $S$ in $U$ admits a unique autocorrelation measure. The diffraction measure of $S$ is purely atomic if and only if $S$ is…

We present results from large-scale molecular dynamics (MD) simulations of homogeneous vapor-to-liquid nucleation. The simulations contain between one and eight billion Lennard-Jones (LJ) atoms, covering up to 1.2 {\mu}s (56 million…

There seems to be a one to one correspondence between the phases of atomic and molecular matter (AMOM) and vortex matter (VM) in superfluids and superconductors. Crystals, liquids and glasses have been experimentally observed in both AMOM…

Traditionally, phase transitions are explored using a combination of macroscopic functional characterization and scattering techniques, providing insight into average properties and symmetries of the lattice but local atomic level…