Machine learning based modeling of disordered elemental semiconductors: understanding the atomic structure of a-Si and aC
MA Caro - Semiconductor Science and Technology, 2023 - iopscience.iop.org
Disordered elemental semiconductors, most notably aC and a-Si, are ubiquitous in a myriad
of different applications. These exploit their unique mechanical and electronic properties. In …
of different applications. These exploit their unique mechanical and electronic properties. In …
Irida-graphene: A new 2d carbon allotrope
Several 2D carbon-based materials have been computationally designed in the last years
due to the success achieved by graphene. Using a bottom-up approach, we propose a new …
due to the success achieved by graphene. Using a bottom-up approach, we propose a new …
[HTML][HTML] Influence of temperature and point defects on the X-ray diffraction pattern of graphite
The atomic structure of pure and defective graphite has been modelled using classical many
body potentials from which simulated powder X-ray Diffraction (XRD) patterns were …
body potentials from which simulated powder X-ray Diffraction (XRD) patterns were …
From graphene to graphene oxide: the importance of extended topological defects
AJ Marsden, M Skilbeck, M Healey… - Physical Chemistry …, 2022 - pubs.rsc.org
Graphene oxide (GO) represents a complex family of materials related to graphene: easy to
produce in large quantities, easy to process, and convenient to use as a basis for further …
produce in large quantities, easy to process, and convenient to use as a basis for further …
Enhancing the Mechanical Stability of 2D Fullerene with a Graphene Substrate and Encapsulation
Recent advancements have led to the synthesis of novel monolayer 2D carbon structures,
namely quasi-hexagonal-phase fullerene (qHPC60) and quasi-tetragonal-phase fullerene …
namely quasi-hexagonal-phase fullerene (qHPC60) and quasi-tetragonal-phase fullerene …
Developing realistic molecular models of biochars
R Wood, O Mašek, V Erastova - Cell Reports Physical Science, 2024 - cell.com
Biochars are widely studied porous materials with applications as economical alternatives to
traditional adsorbents, but a molecular-level understanding of their structures is hampered …
traditional adsorbents, but a molecular-level understanding of their structures is hampered …
Proposal of a new formation mechanism for hydrogenated diamond-like carbon transfer films: Hydrocarbon-emission-induced transfer
Diamond-like carbon (DLC) is one of the most promising solid lubricants for sliding against
other materials, such as steel, alumina, and silicon carbide (SiC). During sliding, a DLC …
other materials, such as steel, alumina, and silicon carbide (SiC). During sliding, a DLC …
Heat and mass transfer at interfaces in decomposition of methane hydrate under combustion
Z Wang, J Han - Journal of Molecular Liquids, 2022 - Elsevier
The thermodynamic and kinetic mechanism of decomposition of gas hydrate with burning is
still in its infancy. The heat and mass transfer are analyzed based on accurate positioning of …
still in its infancy. The heat and mass transfer are analyzed based on accurate positioning of …
Thermal stability and fracture patterns of a recently synthesized monolayer fullerene network: A reactive molecular dynamics study
New monolayer 2D carbon structures, namely qHPC 60 and qTPC 60, were recently
synthesized by covalently bonding C 60 polymers. Here, we carried out Reactive (ReaxFF) …
synthesized by covalently bonding C 60 polymers. Here, we carried out Reactive (ReaxFF) …
Mesoscopic structure features in synthetic graphite
The mesocopic structure features in the coke fillers and binding carbon regions of a
synthetic graphite grade have been examined by high resolution transmission electron …
synthetic graphite grade have been examined by high resolution transmission electron …