相关论文: Computer Simulation of Carbonization and Graphitiz…
High-shear methods have long been used in experiments to refine grain structures in metals, yet the underlying mechanisms remain elusive. We demonstrate a refinement process using molecular dynamic simulations of iron, wherein…
We demonstrate the high stability of simulated graphene hyperbolic pseudospheres under large externally imposed deformations and high temperature annealing. Hyperbolic pseudospheres are produced in a two-step Molecular Dynamics simulation…
Defects change essentially not only electronic but also chemical properties of graphene being centers of its chemical activity. Their functionalization is a way to modify electronic and crystal structure of graphene which may be important…
We describe scanning tunneling spectroscopy (STS) measurements performed on individual cobalt (Co) atoms deposited onto backgated graphene devices. We find that Co adatoms on graphene can be ionized by either the application of a global…
The present paper describes the development of a novel and comprehensive computational framework to simulate solidification problems in materials processing, specifically casting processes. Heat transfer, solidification and fluid flow due…
The heating of electrons in graphene by laser irradiation, and its effects on the lattice structure, are studied. Values for the temperature of the electron system in realistic situations are obtained. For sufficiently high electron…
Carbon nanostructures are promising ballistic protection materials, due to their low density and excellent mechanical properties. Recent experimental and computational investigations on the behavior of graphene under impact conditions…
The carbon atom distribution in a tempered martensitic steel processed by cold drawing was investigated with a three-dimensional atom probe. Data clearly show that cementite starts to decompose at the early stage of deformation. This…
Here we describe a computational study undertaken in an effort to elucidate the reaction mechanisms behind the experimentally observed oxidations and hydrations catalyzed by graphene oxide (GO). Using the oxidation of benzyl alcohol to…
Several experiments have recently found room-temperature ferromagnetism in graphite-like carbon based materials. This paper offers a model explaining such ferromagnetism by using an asymmetric nano-graphene. Our first typical model is…
Hydro-geomechanical models are required to predict or understand the impact of subsurface engineering applications as, for example, in gas storage in geological formations. This study puts a focus on engineered carbonate precipitation…
There is accumulating evidence for the presence of complex molecules, including carbon-bearing and organic molecules, in the interstellar medium. Much of this evidence comes to us from studies of chemical composition, photo- and…
A combined experimental and computational study of the recrystallization process induced by swift heavy ions in pre-damaged silicon carbide crystals was reported in a recent paper by Debelle et al. [Phys. Rev. B 86, 100102(R) (2012)]. In…
4th Generation high-temperature gas-cooled nuclear reactors (HTGR) are regarded as possible sources of industrial heat in Poland and Europe, allowing for a substantial reduction of the dependency on gas and coal import. It is mainly due to…
Graphene, a thinnest material in the world, can form moire structures on different substrates, including graphite, h-BN, or metal surfaces. In such systems the structure of graphene, i. e. its corrugation, as well as its electronic and…
Both experimental and theoretical studies of the magnetic properties of micrographite and nanographite indicate a crucial role of the partial oxidation of graphitic zigzag edges in ferromagnetism. In contrast to total and partial…
A realistic description of partially-ionized matter in extreme thermodynamic states is critical to model the interior and evolution of the multiplicity of high-density astrophysical objects. Current predictions of its essential property,…
Nowadays sp carbon chains terminated by graphene or graphitic-like carbon are synthesized routinely in several nanotech labs. We propose an ab-initio study of such carbon-only materials, by computing their structure and stability, as well…
Recent years witnessed a rapid growth of interest of scientific and engineering communities to thermal properties of materials. Carbon allotropes and derivatives occupy a unique place in terms of their ability to conduct heat. The…
We investigate the impact of the oxidizing character of the nitric medium on the evolution of the intergranular corrosion of a stainless steel. In two different oxidizing conditions ("severe" and "soft"), the corroded surface of the steel…