Structural prediction of graphitization and porosity in carbide-derived carbons
Carbide-derived carbons (CDCs) are nanoporous carbons with a tunable pore size, making
them desirable for their adsorption properties. Despite their applicability, reliable structural …
them desirable for their adsorption properties. Despite their applicability, reliable structural …
[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 …
[HTML][HTML] Threshold displacement energy and damage function in graphite from molecular dynamics
The environment dependent interatomic potential (EDIP) including Ziegler–Biersack–
Littermark (ZBL) interactions for close encounters is applied to cascades starting from a host …
Littermark (ZBL) interactions for close encounters is applied to cascades starting from a host …
[HTML][HTML] An Overview of Mechanical Properties of Diamond-like Phases under Tension
JA Baimova - Nanomaterials, 2024 - mdpi.com
Diamond-like phases are materials with crystal lattices very similar to diamond. Recent
results suggest that diamond-like phases are superhard and superstrong materials that can …
results suggest that diamond-like phases are superhard and superstrong materials that can …
Electronic optical, properties and widening band gap of graphene with Ge doping
ML Ould Ne, A Abbassi, AG El Hachimi… - Optical and Quantum …, 2017 - Springer
Abstract The Density Functional Theory with full potential linearized augmented plane wave
uses to study the pure graphene and doped with different amounts of Germanium (5.55 …
uses to study the pure graphene and doped with different amounts of Germanium (5.55 …
Deformation behavior of diamond-like phases: Molecular dynamics simulation
JА Baimova, LK Rysaeva, AI Rudskoy - Diamond and Related Materials, 2018 - Elsevier
The variations of the structure and properties of the diamond-like materials is now of high
interest because diamond-like carbon phases has a wide range of commercial applications …
interest because diamond-like carbon phases has a wide range of commercial applications …
Stability, elastic properties and deformation behavior of graphene-based diamond-like phases
LK Rysaeva, DS Lisovenko, VA Gorodtsov… - Computational Materials …, 2020 - Elsevier
The stability, elastic moduli and deformation behavior of graphene-based diamond-like
phases are examined by molecular dynamics simulations. Three important criteria are …
phases are examined by molecular dynamics simulations. Three important criteria are …
Can force fields developed for carbon nanomaterials describe the isomerization energies of fullerenes?
A Aghajamali, A Karton - Chemical Physics Letters, 2021 - Elsevier
We evaluate the performance of carbon force fields for 1811 C 60 PW6B95-D3/Def2-QZVP
isomerization energies. Several force fields (most notably the machine-learning GAP-20 …
isomerization energies. Several force fields (most notably the machine-learning GAP-20 …
A time-dependent atomistic reconstruction of severe irradiation damage and associated property changes in nuclear graphite
B Farbos, H Freeman, T Hardcastle, JP Da Costa… - Carbon, 2017 - Elsevier
Detailed knowledge regarding the nature of and mechanisms causing neutron irradiation
damage in graphite remains a scientific and technological challenge, particularly at high …
damage in graphite remains a scientific and technological challenge, particularly at high …
Fracture Properties of Graphene‐Coated Silicon for Photovoltaics
The possibility of replacing the conductive gridline deposited on solar cells by highly
electrically conductive graphene is opening new perspectives for the future generation of …
electrically conductive graphene is opening new perspectives for the future generation of …