Atomistic Simulation Study of Cu0.327Ni0.673 Alloys: from Solid Solution to Phase Segregation

We present a combined Monte‐Carlo/molecular dynamics study of a Cu_0.327Ni_0.673 alloy system. On the basis of nearest‐neighbor coordination number analyses atomic clustering and phase segregation is explored. Along this line, free energy profiles are calculated and separated into entropic and energetic contributions. The competition of both terms was found in accordance to the experimental phase diagrams (phase separation of the solid solution below about 600 Kelvin). Two independent simulation runs were performed. At 1000 Kelvin the observed configurations correspond to solid solutions exhibiting a weak tendency to cluster atoms of identical species. At room temperature the energetic favoring of atomic separation is clearly dominant and leads to the formation of Ni‐rich and Cu‐rich domains. The latter are separated by interfacial regions whose width ranges from 0.5 to 1 nanometers.     

Polynomial function and derivative approximation of Sinc data

Sinc methods consist of a family of one dimensional approximation procedures for approximating nearly every operation of calculus. These approximation procedures are obtainable via operations on Sinc interpolation formulas. Nearly all of these approximations–except that of differentiation–yield exceptional accuracy. The exception: when differentiating a Sinc interpolation formula that gives an approximation over an interval with a finite end-point. In such cases, we obtain poor accuracy in the neighborhood of the finite end-point. In this paper we derive novel polynomial-like procedures for differentiating a function that is known at Sinc points, to obtain an approximation of the derivative of the function that is uniformly accurate on the whole interval, finite or infinite, in the case when the function itself has a derivative on the closed interval.     

Preparation of 3-substituted-2-pyridin-2-ylindoles: regioselectivity of Larock’s indole annulation with 2-alkynylpyridines

A regioselective Larock approach to 3-substituted-2-pyridin-2-ylindoles from 2-alkynylpyridines and 2-iodoanilines is described herein. The unexpectedly high regioselectivity can be rationalized by a combination of steric, coordinative and electronic effects.     

B-convergence properties of defect correction methods. II

Summary B-convergence properties of defect correction methods based on the implicit Euler and midpoint schemes are discussed. The property ofB-convergence means that there exist global error bounds for nonlinear stiff problems independent of their stiffness. It turns out that the orders ofB-convergence of these methods coincide with the conventional orders of small (whereL is a Lipschitz constant of the right-hand side). In Part I these assertions are reduced to the validity of the so-called HypothesisA which is discussed in greater detail in Part II. Numerical experiments confirming the theoretical analysis are also given in Part II.     

Small deviation probability via chaining

We obtain several extensions of Talagrand’s lower bound for the small deviation probability using metric entropy. For Gaussian processes, our investigations are focused on processes with sub-polynomial and, respectively, exponential behaviour of covering numbers. The corresponding results are also proved for non-Gaussian symmetric stable processes, both for the cases of critically small and critically large entropy. The results extensively use the classical chaining technique; at the same time they are meant to explore the limits of this method.