Related papers: Large and realistic models of Amorphous Silicon

Force-constant and positional disorder have been introduced into diamond lattice models in an attempt to mimic the vibrational properties of a realistic amorphous silicon model. Neither type of disorder is sufficient on its own to mimic the…

Atomic force microscopy (AFM) is a mechanical profiling technique that allows to image surfaces with atomic resolution. Recent progress in reducing the noise of this technique has led to a resolution level where previously undetectable…

This paper presents a first-principles study of the Debye-Waller factor and the Debye temperature for amorphous silicon ($a$-Si) from lattice-dynamical calculations and direct molecular-dynamics simulations using density-functional theory…

We describe the application of the locally-self-consistent-multiple-scattering (LSMS)[1] method to amorphous alloys. The LSMS algorithm is optimized for the Intel XP/S-150, a multiple-instruction-multiple-data parallel computer with 1024…

Amorphous solids form an enormous and underutilized class of materials. In order to drive the discovery of new useful amorphous materials further we need to achieve a closer convergence between computational and experimental methods. In…

The vibrational properties of a high-quality realistic model of amorphous silicon are examined. The longitudinal and transverse dynamical structure factors are calculated, and fitted to a damped harmonic oscillator (DHO) function. The width…

The characteristics of a hydrogenated amorphous silicon (a-Si:H) detector are presented here for monitoring in space solar flares and the evolution of large energetic proton events up to hundreds of MeV. The a-Si:H presents an excellent…

FEMSIM, a Fortran code, has been developed to simulate the fluctuation electron microscopy signal, the variance, V(k), from a model atomic structure. FEMSIM has been incorporated into a hybrid-reverse Monte Carlo code that combines an…

Hydrogenated amorphous silicon (a-Si:H) has remarkable radiation resistance properties and can be deposited on a lot of different substrates. A-Si:H based particle detectors have been built since mid 1980s as planar p-i-n or Schottky diode…

Amorphous metallic foams are prospective materials due to unique combination of their mechanical and energy-absorption properties. In the present work, atomistic dynamics simulations are performed under isobaric conditions with the pressure…

The development and implementation of the methods for designing amorphous metal alloys with desired mechanical properties is one of the most promising areas of modern materials science. Here, the machine learning methods appear to be a…

We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…

In this study, a new alternative model algorithm has been proposed for assembling amorphous structures, unifying the bosonic paradigm applicable at low temperatures with crystalline models relevant at room and higher temperatures. Physical…

We discuss an inverse approach for atomistic modeling of glassy materials. The focus is on structural modeling and electronic properties of hydrogenated amorphous silicon and glassy GeSe2 alloy. The work is based upon a new approach…

Atomic force microscopy (AFM) enables high-resolution imaging and quantitative force measurement, which is critical for understanding nanoscale mechanical, chemical, and biological interactions. In dynamic AFM modes, however, interaction…

Numerical studies of amorphous silicon show that the lowest 4% of vibrational modes are plane-wave like ("propagons") and the highest 3% of modes are localized ("locons"). The rest are neither plane-wave like nor localized. We call them…

By means of theoretical modeling and experimental synthesis and characterization, we investigate the structural properties of amorphous Zr-Si-C. Two chemical compositions are selected, Zr0.31Si0.29C0.40 and Zr0.60Si0.33C0.07. The amorphous…

Realistic models of amorphous ZrO2 are generated in a ``melt-and-quench'' fashion using ab-initio molecular dynamics in a plane-wave pseudopotential formulation of density-functional theory. The structural properties of the resulting…

The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…

Atomic force microscopy (AFM) has been constantly supporting nanosciences and nanotechnologies for over 30 years, being present in many fields from condensed matter physics to biology. It enables measuring very weak forces at the nanoscale,…