Effects of hole self-trapping by polarons on transport and negative bias illumination stress in amorphous-IGZO

The effects of hole injection in amorphous-IGZO is analyzed by means of first-principles calculations. The injection of holes in the valence band tail states leads to their capture as a polaron, with high self-trapping energies (from 0.44 to 1.15 eV). Once formed, they mediate the formation of peroxides and remain localized close to the hole injection source due to the presence of a large diffusion energy barrier (of at least 0.6eV). Their diffusion mechanism can be mediated by the presence of hydrogen. The capture of these holes is correlated with the low off-current observed for a-IGZO transistors, as well as, with the difficulty to obtain a p-type conductivity. The results further support the formation of peroxides as being the root cause of Negative bias illumination stress (NBIS). The strong self-trapping substantially reduces the injection of holes from the contact and limits the creation of peroxides from a direct hole injection. In presence of light, the concentration of holes substantially rises and mediates the creation of peroxides, responsible for NBIS.Comment: 8 pages, 8 figures, to be published in Journal of Applied Physic

A large rock avalanche onto Morsarjökull glacier, south-east Iceland. Its implications for ice-surface evolution and glacier dynamics

In spring 2007, a large rock avalanche descended onto the Morsárjökull valley glacier in southeast Iceland, leaving one fifth of the glacier buried. The insulating effect of the deposit on the ice was quickly observed as a difference in the ablation between the exposed ice and that under the deposit. After three melt seasons, the ice surface under the deposit was 29 m above the surrounding glacier surface. A reduced rate of ice melting beneath the area of the deposit would likely alter the longitudinal profile of the glacier

QMCube (QM3): An all‐purpose suite for multiscale QM/MM calculations

QMCube (QM3) is a suite written in the Python programming language, initially focused on multiscale QM/MM simulations of biological systems, but open enough to address other kinds of problems. It allows the user to combine highly efficient QM and MM programs, providing unified access to a wide range of computational methods. The suite also supplies additional modules with extra functionalities. These modules facilitate common tasks such as performing the setup of the models or process the data generated during the simulations. The design of QM3 has been carried out considering the least number of external dependencies (only an algebra library, already included in the distribution), which makes it extremely portable. Also, the modular structure of the suite should help to expand and develop new computational methods

Method for long time scale simulations of solids: Application to crystal growth and dopant clustering

An important challenge in theoretical chemistry is the time scale problem. Atomic motion can be simulated directly by integrating Newton's equations over a time scale of nanoseconds, but most interesting chemical reactions take place on a time scale of seconds. We have developed a methodology to bridge this time scale gap using harmonic transition state theory suitable for solid systems. Possible reactive events and their rates are found with a saddle point finding method called the dimer method. When enough events are found, a kinetic Monte Carlo algorithm is used to choose which event occurs so that the system's position can be advanced in time. This technique has two major advantages over traditional kinetic Monte Carlo -- atoms do not have to map onto lattice sites for classification and kinetic events can be arbitrarily complicated. We have studied the homoepitaxial growth of aluminum and copper using an EAM potential at 80K with experimentally relevant deposition rates of monolayers per minute using a multiple time scale approach. Atomic deposition events are simulated directly with classical dynamics for several picoseconds until the incident energy has dissipated, and the long time between deposition events is simulated with the adaptive kinetic Monte Carlo method. Our simulations indicate that the Al( 100) surface grows much smoother then Cu( 100) at temperature between 0 and 80K due in part to long range multi atom processes which enable aluminum atoms to easily descend from atop islands. The high rate of such processes is due to their low activation energy, which is supported by density functional theory calculations, and the trend that processes involving more atoms tend to have larger prefactors and be favored by entropy. The scheme is efficient enough to model the evolution of systems with ab-initio forces as well, for which I will show an example of the breakup of dopant clusters in silicon

Force-matched embedded-atom method potential for niobium

Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential development. Optimization of the potential parameters to a well-converged set of density-functional theory (DFT) forces, energies, and stresses produces a reliable and transferable potential for molecular dynamics simulations. The potential accurately describes properties related to the fitting data, and also produces excellent results for quantities outside the fitting range. Structural and elastic properties, defect energetics, and thermal behavior compare well with DFT results and experimental data, e.g., DFT surface energies are reproduced with less than 4% error, generalized stacking-fault energies differ from DFT values by less than 15%, and the melting temperature is within 2% of the experimental value.Comment: 17 pages, 13 figures, 7 table

Dualities for modal algebras from the point of view of triples

In this paper we show how the theory of monads can be used to deduce in a uniform manner several duality theorems involving categories of relations on one side and categories of algebras with homomorphisms preserving only some operations on the other. Furthermore, we investigate the monoidal structure induced by Cartesian product on the relational side and show that in some cases the corresponding operation on the algebraic side represents bimorphisms

Maximum Flux Transition Paths of Conformational Change

Given two metastable states A and B of a biomolecular system, the problem is to calculate the likely paths of the transition from A to B. Such a calculation is more informative and more manageable if done for a reduced set of collective variables chosen so that paths cluster in collective variable space. The computational task becomes that of computing the "center" of such a cluster. A good way to define the center employs the concept of a committor, whose value at a point in collective variable space is the probability that a trajectory at that point will reach B before A. The committor "foliates" the transition region into a set of isocommittors. The maximum flux transition path is defined as a path that crosses each isocommittor at a point which (locally) has the highest crossing rate of distinct reactive trajectories. (This path is different from that of the MaxFlux method of Huo and Straub.) It is argued that such a path is nearer to an ideal path than others that have been proposed with the possible exception of the finite-temperature string method path. To make the calculation tractable, three approximations are introduced, yielding a path that is the solution of a nonsingular two-point boundary-value problem. For such a problem, one can construct a simple and robust algorithm. One such algorithm and its performance is discussed.Comment: 7 figure

Atomic-scale modeling of the deformation of nanocrystalline metals

Nanocrystalline metals, i.e. metals with grain sizes from 5 to 50 nm, display technologically interesting properties, such as dramatically increased hardness, increasing with decreasing grain size. Due to the small grain size, direct atomic-scale simulations of plastic deformation of these materials are possible, as such a polycrystalline system can be modeled with the computational resources available today. We present molecular dynamics simulations of nanocrystalline copper with grain sizes up to 13 nm. Two different deformation mechanisms are active, one is deformation through the motion of dislocations, the other is sliding in the grain boundaries. At the grain sizes studied here the latter dominates, leading to a softening as the grain size is reduced. This implies that there is an ``optimal'' grain size, where the hardness is maximal. Since the grain boundaries participate actively in the deformation, it is interesting to study the effects of introducing impurity atoms in the grain boundaries. We study how silver atoms in the grain boundaries influence the mechanical properties of nanocrystalline copper.Comment: 10 pages, LaTeX2e, PS figures and sty files included. To appear in Mater. Res. Soc. Symp. Proc. vol 538 (invited paper). For related papers, see http://www.fysik.dtu.dk/~schiotz/publist.htm