Related papers: Large and realistic models of Amorphous Silicon

Anharmonic decay rates are calculated for a realistic atomic model of amorphous silicon. The results show that the vibrational states decay on picosecond timescales and follow the two-mode density of states, similar to crystalline silicon,…

The nanostructure of hydrogenated amorphous silicon (a Si:H) is studied by a combination of small-angle X-ray (SAXS) and neutron scattering (SANS) with a spatial resolution of 0.8 nm. The a-Si:H materials were deposited using a range of…

This paper focuses on the structural, electronic, and vibrational features of amorphous graphite [R. Thapa $\textit{et. al.}$, Phys. Rev. Lett. 128, 236402 (2022)]. The structure order in amorphous graphite is discussed and compared with…

Understanding the mechanical properties of solid-state materials at the atomic scale is crucial for developing novel materials. For example, amorphous LiSi alloys are attractive anode materials for solid-state Li-ion batteries but face…

We generate representative structural models of amorphous carbon (a-C) from constant-volume quenching from the liquid with subsequent relaxation of internal stresses in molecular dynamics simulations using empirical and machine-learning…

As an anode material for lithium-ion batteries, amorphous silicon offers a significantly higher energy density than the graphite anodes currently used. Alloying reactions of lithium and silicon, however, induce large deformation and lead to…

We report a new approach to simulate amorphous networks of covalently bonded materials that leads to excellent radial distribution functions and realistic atomic arrangements. We apply it to generate the first ab initio structures of…

Although experiments can offer some fingerprints of the atomic structure of glasses (coordination numbers, pair distribution function, etc.), atomistic simulations are often required to directly access the structure itself (i.e., the…

The atomic structure of amorphous materials is believed to be well described by the continuous random network model. We present an algorithm for the generation of large, high-quality continuous random networks. The algorithm is a variation…

Amorphous alumina is employed ubiquitously as a high-dielectric-constant material in electronics, and its thermal-transport properties are of key relevance for heat management in electronic chips and devices. Experiments show that the…

Amorphous carbon (a-C) materials have diverse interesting and useful properties, but the understanding of their atomic-scale structures is still incomplete. Here, we report on extensive atomistic simulations of the deposition and growth of…

The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular dynamics. The surface relaxation led to surface…

Bulk amorphous materials have been studied extensively and are widely used, yet their atomic arrangement remains an open issue. Although they are generally believed to be Zachariasen continuous random networks, recent experimental evidence…

The atomistic modeling of amorphous materials requires structure sizes and sampling statistics that are challenging to achieve with first-principles methods. Here, we propose a methodology to speed up the sampling of amorphous and…

On the basis of density functional calculations and using Bader's atom in molecule theory, this article presents quantitative microscopic analyses on the bonding properties of amorphous silicon (a-Si) which could reflect in the observable…

AMORPH utilizes a new Bayesian statistical approach to interpreting X-ray diffraction results of samples with both crystalline and amorphous components. AMORPH fits X-ray diffraction patterns with a mixture of narrow and wide components,…

The phonon spectra of solids, described through the measurable vibrational density of states (VDOS), provide a wealth of information about the underlying atomic structure and bonding, and they determine fundamental macroscopic properties…

Atomic force microscopy (AFM) is one of the most promising methods for investigating the structure of materials at the micro and nanoscale levels, as well as their local physical-mechanical properties. The experimental data obtained with…

Disordered elemental semiconductors, most notably a-C and a-Si, are ubiquitous in a myriad of different applications. These exploit their unique mechanical and electronic properties. In the past couple of decades, density functional theory…

We study the structural properties and the collective microscopic dynamics of atoms in the amorphous metallic alloy $Ni_{33}Zr_{67}$ at the temperature $T=300K$ by molecular dynamics simulations. The calculated equilibrium structural and…