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Mechanical properties of carbon nanotubes with vacancies and related defects
Although as-grown carbon nanotubes have relatively few defects, defects can appear at the purification stage or be deliberately introduced by irradiation with energetic particles or by chemicalExpand
Defect production in collision cascades in elemental semiconductors and fcc metals
A comparative molecular dynamics simulation study of collision cascades in two elemental semiconductors and five fcc metals is performed to elucidate how different material characteristics affectExpand
Ion and electron irradiation-induced effects in nanostructured materials
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 well-knownExpand
Effects of ion bombardment on a two-dimensional target: Atomistic simulations of graphene irradiation
Using atomistic computer simulations based on analytical potential and density-functional theory models, we study effects of ion irradiation on graphene. We identify the types and concentrations ofExpand
Molecular dynamics simulation of ion ranges in the 1–100 keV energy range
Abstract Binary collision approximation methods have been conventionally used to describe the slowing down of recoiling ions. In order to better understand the slowing-down process, molecularExpand
Analytical interatomic potential for modeling nonequilibrium processes in the W–C–H system
A reactive interatomic potential based on an analytical bond-order scheme is developed for the ternary system W–C–H. The model combines Brenner’s hydrocarbon potential with parameter sets for W–W,Expand
Irradiation effects in carbon nanotubes
As recent experimental and theoretical studies demonstrate, irradiation of carbon nanotubes with energetic particles can successfully be used for nano-engineering, e.g. for creating molecularExpand
Modeling the metal-semiconductor interaction: Analytical bond-order potential for platinum-carbon
We propose an analytical interatomic potential for modeling platinum, carbon, and the platinum-carbon interaction using a single functional form. The ansatz chosen for this potential makes use of theExpand
Hydrogen interaction with point defects in tungsten
Received 19 February 2010; revised manuscript received 28 May 2010; published 10 September 2010First-principles calculations were used in determining the binding and trapping properties of hydrogenExpand
Improving atomic displacement and replacement calculations with physically realistic damage models
Atomic collision processes are fundamental to numerous advanced materials technologies such as electron microscopy, semiconductor processing and nuclear power generation. Extensive experimental andExpand