Related papers: Damage along an ion track in diamond: a computer s…
Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…
The growth of thin amorphous hydrogenated carbon films (a-C:H) on diamond (111) surface from the bombardment of CH2 radicals is studied using molecular dynamics simulations. The structural analysis shows that the local structure (e.g., the…
High electronic excitations in radiation of metallic targets with swift heavy ion beams at the coulomb barrier play a dominant role in the damaging processes of some metals. The inelastic thermal spike model was developed to describe tracks…
A fast ion penetrating a solid creates a track of excitations. This can produce displacements seen as an etched track, a process initially used to detect energetic particles but now used to alter materials. From the seminal papers by…
The pressure-induced structural transition in fcc C$_{60}$ fullerene by shock compression and rapid quenching is investigated by a semi-empirical tight-binding molecular dynamics simulation, adopting a constant-pressure scheme and a method…
Molecular dynamics simulations have been used to obtain the three-dimensional distribution of interfacial mixing and cascade defects in Ti/Pt multilayer system due to single 1 keV $Ar^+$ impacts at grazing angle of incidence. The Ti/Pt…
By using molecular dynamics simulation, formation mechanisms of amorphous carbon in particular sp${}^3$ rich structure was researched. The problem that reactive empirical bond order potential cannot represent amorphous carbon properly was…
In the framework of swift heavy ion - matter interaction, the thermal spike has proved its worth since nearly two decades. This paper deals with the necessary refinement of the computation due to the kind of materials involved i.e.…
Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties…
A new model for the thermal spike produced by the nuclear energy loss, as source of transient processes, is derived analytically, for power law dependences of the diffusivity on temperature, as solution of the heat equation. The…
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…
We consider the extended Hubbard diamond chain with an arbitrary number of particles driven by chemical potential. The interaction between dimer diamond chain and nodal couplings is considered in the atomic limit (no hopping), while the…
Thermal transport properties of amorphous carbon has attracted increasing attention due to its extreme thermal properties: It has been reported to have among the highest thermal conductivity for bulk amorphous solids up to $\sim$ 37…
Diamonds melt at temperatures above 4000 K. There are no measurements of the steady-state rate of the reverse process: diamond nucleation from the melt, because experiments are difficult at these extreme temperatures and pressures. Using…
Tight-binding molecular dynamics simulations shed light into the fracture mechanisms and the ideal strength of tetrahedral amorphous carbon and of nanocomposite carbon containing diamond crystallites, two of the hardest materials. It is…
We present the latest advances of the multiscale approach to radiation damage caused by irradiation of a tissue with energetic ions and report the most recent advances in the calculations of complex DNA damage and the effects of thermal…
Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The…
Statistical mechanics underlies our understanding of macroscopic quantum systems. It is based on the assumption that out-of-equilibrium systems rapidly approach their equilibrium states, forgetting any information about their microscopic…
Thermal spike model (TSM) is presently a widely accepted mechanism of swift heavy ion (SHI) - matter interaction. It provides explanation to various SHI induced effects including mixing across interfaces. The model involves electron-phonon…
Isolated hydrogen, deuterium, and muonium in diamond have been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 100 to…