Simulations of diamond nucleation in carbon fullerene cores

Recent experiments have shown that heavy ion or electron irradiation induces the nucleation of diamond crystallites inside concentric nested carbon fullerenes, i.e., bucky onions. This suggests that the fullerene acts as a nanoscopic pressure shell. In this paper we study the formation of tetrahedrally bonded carbon inside a prototype icosahedral two-shell fullerene by means of atomic-scale computer simulations. After the simulated irradiation, we can identify regions in which almost all carbon atoms become sp3 bonded. Additionally, we observe a counteracting tendency for the carbon atoms to form shell-like substructures. To shift the balance between these two processes towards diamond nucleation strongly nonequilibrium conditions are required.Peer reviewe

Agglomeration of As Antisites in As-Rich Low-Temperature GaAs: Nucleation without a Critical Nucleus Size

To investigate the early stages of nucleation and growth of As precipitates in GaAs grown at low substrate temperature, we make use of a self-consistent-charge density-functional based tight-binding method. Since a pair of As antisites already shows a significant binding energy which increases when more As antisites are attached, there is no critical nucleus size. Provided that all excess As has precipitated, the clusters may grow in size since the binding energies increase with increasing agglomeration size. These findings close the gap between experimental investigation of point defects and the detection of nanometer-size precipitates in transmission electron microscopy.Peer reviewe

Locally activated Monte Carlo method for long-time-scale simulations

We present a technique for the structural optimization of atom models to study long time relaxation processes involving different time scales. The method takes advantage of the benefits of both the kinetic Monte Carlo (KMC) and the technimolecular dynamics simulation techniques. In contrast to ordinary KMC, our method allows for an estimation of a true lower limit for the time scale of a relaxation process. The scheme is fairly general in that neither the typical pathways nor the typical metastable states need to be known prior to the simulation. It is independent of the lattice type and the potential which describes the atomic interactions. It is adopted to study systems with structural and/or chemical inhomogeneity which makes it particularly useful for studying growth and diffusion processes in a variety of physical systems, including crystalline bulk, amorphous systems, surfaces with adsorbates, fluids, and interfaces. As a simple illustration we apply the locally activated Monte Carlo to study hydrogen diffusion in diamond.Peer reviewe

Do Arsenic Interstitials Really Exist in As-Rich GaAs?

To investigate the lattice distortion caused by point defects in As-rich GaAs, we make use of a self-consistent-charge density-functional based tight-binding method. Both relevant defects, the As antisite and the As interstitial, cause significant lattice distortion. In contrast to As interstitials, isolated As antisites lead to lattice strain as well as displacement of nearest neighbor As lattice atoms into the ⟨110⟩ channels, in excellent agreement with experiments. Therefore, our result gives powerful evidence for As antisites being the dominating defect in as-grown As-rich GaAs.Peer reviewe

Growth of (110) Diamond using pure Dicarbon

We use a density-functional based tight-binding method to study diamond growth steps by depositing dicarbon species onto a hydrogen-free diamond (110) surface. Subsequent C_2 molecules are deposited on an initially clean surface, in the vicinity of a growing adsorbate cluster, and finally, near vacancies just before completion of a full new monolayer. The preferred growth stages arise from C_2n clusters in near ideal lattice positions forming zigzag chains running along the [-110] direction parallel to the surface. The adsorption energies are consistently exothermic by 8--10 eV per C_2, depending on the size of the cluster. The deposition barriers for these processes are in the range of 0.0--0.6 eV. For deposition sites above C_2n clusters the adsorption energies are smaller by 3 eV, but diffusion to more stable positions is feasible. We also perform simulations of the diffusion of C_2 molecules on the surface in the vicinity of existing adsorbate clusters using an augmented Lagrangian penalty method. We find migration barriers in excess of 3 eV on the clean surface, and 0.6--1.0 eV on top of graphene-like adsorbates. The barrier heights and pathways indicate that the growth from gaseous dicarbons proceeds either by direct adsorption onto clean sites or after migration on top of the existing C_2n chains.Comment: 8 Pages, 7 figure

ERP Conceptual Ecology

The technological evolution of recent years has made that information systems frequently adapt to the market realities to fulfill the improvements of the company’s organizational processes. In this context, new paradigms, approaches, and concepts were disseminated through the new realities of information systems. This study aims to verify how ERP (Enterprise Resource Planning) has been related to other information systems within its ecosystem. For this purpose, we have reviewed the literature based on 650 publications whose central theme was the ERP. The data were treated through a graphical analysis, inspired by SNA (Social Network Analysis), represented by related ERP concepts. The study results, determine the connection degree between the concepts that emerged with the technological evolution and the ERP, thus representing the ERP interoperability tendencies, over the last years. The study concludes that ERPs have been improving and substantially increasing the conditions of nteroperability with other information systems and with new organizational concepts that have emerged through the technological availability. This fact led to a better organizational process’s adoption and more organizational performance.info:eu-repo/semantics/publishedVersio

Pain Management in Patients with Cancer: Focus on Opioid Analgesics

Cancer pain is generally treated with pharmacological measures, relying on using opioids alone or in combination with adjuvant analgesics. Weak opioids are used for mild-to-moderate pain as monotherapy or in a combination with nonopioids. For patients with moderate-to-severe pain, strong opioids are recommended as initial therapy rather than beginning treatment with weak opioids. Adjunctive therapy plays an important role in the treatment of cancer pain not fully responsive to opioids administered alone (ie, neuropathic, bone, and visceral colicky pain). Supportive drugs should be used wisely to prevent and treat opioids’ adverse effects. Understanding the pharmacokinetics, pharmacodynamics, interactions, and cautions with commonly used opioids can help determine appropriate opioid selection for individual cancer patients