Colloquium: Modeling friction: From nanoscale to mesoscale

A Vanossi, N Manini, M Urbakh, S Zapperi… - Reviews of Modern Physics, 2013 - APS
The physics of sliding friction is gaining impulse from nanoscale and mesoscale
experiments, simulations, and theoretical modeling. This Colloquium reviews some recent …

Mechanics of carbon nanotubes

D Qian, GJ Wagner, and, WK Liu… - Appl. Mech …, 2002 - asmedigitalcollection.asme.org
Soon after the discovery of carbon nanotubes, it was realized that the theoretically predicted
mechanical properties of these interesting structures–including high strength, high stiffness …

[HTML][HTML] Ion and electron irradiation-induced effects in nanostructured materials

AV Krasheninnikov, K Nordlund - Journal of applied physics, 2010 - pubs.aip.org
A common misconception is that the irradiation of solids with energetic electrons and ions
has exclusively detrimental effects on the properties of target materials. In addition to the …

Atomic cluster expansion for quantum-accurate large-scale simulations of carbon

M Qamar, M Mrovec, Y Lysogorskiy… - Journal of Chemical …, 2023 - ACS Publications
We present an atomic cluster expansion (ACE) for carbon that improves over available
classical and machine learning potentials. The ACE is parametrized from an exhaustive set …

Crystalline ropes of metallic carbon nanotubes

A Thess, R Lee, P Nikolaev, H Dai, P Petit, J Robert… - science, 1996 - science.org
Fullerene single-wall nanotubes (SWNTs) were produced in yields of more than 70 percent
by condensation of a laser-vaporized carbon-nickel-cobalt mixture at 1200° C. X-ray …

Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon

D Porezag, T Frauenheim, T Köhler, G Seifert… - Physical Review B, 1995 - APS
We present a density-functional-based scheme for determining the necessary parameters of
common nonorthogonal tight-binding (TB) models within the framework of the linear …

Size and chirality dependent elastic properties of graphene nanoribbons under uniaxial tension

H Zhao, K Min, NR Aluru - Nano letters, 2009 - ACS Publications
We investigate the mechanical strength and properties of graphene under uniaxial tensile
test as a function of size and chirality using the orthogonal tight-binding method and …

Diameter-selective Raman scattering from vibrational modes in carbon nanotubes

AM Rao, E Richter, S Bandow, B Chase, PC Eklund… - Science, 1997 - science.org
Single wall carbon nanotubes (SWNTs) that are found as close-packed arrays in crystalline
ropes have been studied by using Raman scattering techniques with laser excitation …

Molecular geometry optimization with a genetic algorithm

DM Deaven, KM Ho - Physical review letters, 1995 - APS
We present a method for reliably determining the lowest energy structure of an atomic
cluster in an arbitrary model potential. The method is based on a genetic algorithm, which …

Hybridization effects and metallicity in small radius carbon nanotubes

X Blase, LX Benedict, EL Shirley, SG Louie - Physical review letters, 1994 - APS
Hybridization of the σ* and π* states of the graphene network is shown to be as important as
band-folding effects in determining the metallicity of small radius carbon nanotubes. Using …