Related papers: Comprehensive structural changes in nanoscale-defo…
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…
The existence of a phase transition between two distinct liquid phases in single-component network-forming liquids (e.g., water, silica, silicon) has elicited considerable scientific interest. The challenge, both for experiments and…
The paper presents an $ab$ $initio$ study of temperature-induced nanostructural evolution of hydrogen-rich voids in amorphous silicon. By using large $a$-Si models, obtained from classical molecular-dynamics simulations, with a realistic…
Complex intermetallic materials known as MAX phases exhibit exceptional properties from both metals and ceramics, largely thanks to their nanolayered structure. With high-resolution scanning transmission electron microscopy supported by…
Controlled formation of porous silicon has been of primary importance for numerous landmark applications such as light emitting sources, sensors, actuators, drug delivery systems, and energy storage applications. Frequently explored methods…
We study elementary semiconductors and insulators that are symmetric under spatial inversion: silicon, diamond, germanium, and black phosphorene. These materials are ideal candidates for realizing obstructed atomic insulators, which differ…
Machine-learning interatomic potentials (MLIPs) offer a powerful avenue for simulations beyond length and timescales of ab initio methods. Their development for investigation of mechanical properties and fracture, however, is far from…
The atomistic mechanisms during lithiation and delithiation of amorphous Si nanowires ($a$-SiNW) have been investigated over cycles by molecular dynamics simulations. First, the Modified Embedded Atom Method (MEAM) potential from Cui et al.…
Hydrogenation of amorphous silicon (a-Si:H) is critical for reducing defect densities, passivating mid-gap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modelling the atomic scale structure…
The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…
Nanomechanical circuits for transverse acoustic waves promise to enable new approaches to computing, precision biochemical sensing and many other applications. However, progress is hampered by the lack of precise control of the coupling…
We used molecular dynamics (MD) simulations to investigate the mechanical properties of cubic zinc blende (ZB) Si0.5Ge0.5 alloy nanowire (NW). Tersoff potential is employed to elucidate the effect of nanowire size, crystal orientations, and…
Ab initio simulations of dislocations are essential to build quantitative models of material strength, but the required system sizes are often at or beyond the limit of existing methods. Many important structures are thus missing in the…
Past molecular dynamics studies of thermal transport have predominantly used Stillinger-Weber potentials. As materials continuously shrink, their properties increasingly depend on defect and surface effects. Unfortunately, Stillinger-Weber…
We present a tight-binding calculation that, for the first time, accurately describes the structural, vibrational and elastic properties of amorphous silicon. We compute the interatomic force constants and find an unphysical feature of the…
The article considers the simulation of the formation of a multilayer nanocomposite, the combination of elements of which gives rise to the effect of a spin valve. The relevance and importance of the effects in the field of spintronics and…
Nanopowder consolidation under high strain rate shock compression is a potential method for synthesizing and processing bulk nanomaterials. A thorough investigation of the shock deformation of powder materials is of great engineering…
Phase change materials are the most promising candidates for the realization of artificial synapsis for neuromorphic computing. Different resistance levels corresponding to analogic values of the synapsis conductance can be achieved by…
We present new atomistic models of amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) surfaces. The a-Si model included 4096 atoms and was obtained using local orbital density functional theory. By analyzing a slab model…
We have investigated the response of amorphous silicon (a-Si), in particular crystallization, to external mechanical shear deformations using classical molecular dynamics (MD) simulations and the empirical Environment Dependent Inter-atomic…