Neural network utilization for evaluation of the steel material properties

The aim of this work is to develop and test a new method for identification of material properties of the steel. This work deals with application of the small punch test for evaluation of material degradation of power station in the ČEZ company (main Czech energetic company) within the project TE01020068 “Centre of research and experimental development of reliable energy production, work package 8: Research and development of new testing methods for evaluation of material properties”. The main effort is here an improvement of empirical correlation of selected steel materials used in power industry for manufacturing of the critical components (rotors, steam-pipes, etc.). The effort here is on the utilization of the finite element method (FEM) and the neural network (NN) for evaluation of mechanical properties (Young modulus of elasticity, yield stress, tensile strength) of the selected material, based on SPT results only

Industrial applications of small punch test

Small punch test is an advantageous method for evaluation of mechanical properties of components especially in cases, where it is technically difficult or even impossible to obtain enough bulk material for standard tests. Therefore, the method is very well applicable in power industry, for example in residual lifetime assessment of critical parts of components and structures after long-term operation. The testing material is sampled by using special sampling device that ensures no component damage and the amount of material being sampled is so small that obviously no component repair is necessary after sampling. Small punch testing is exploited not only for evaluation of mechanical properties, but also microstructural and chemical analyses can be performed from the obtained sample and complex actual material characteristic of component can be assessed. Company MATERIAL AND METALLURGICAL RESEARCH, Ltd., has more than 20 years of experience with small punch testing in industrial applications and several examples of its application for analysis of material properties and residual lifetime assessment are presented in this paper

Tensor Product Approximation (DMRG) and Coupled Cluster method in Quantum Chemistry

We present the Copupled Cluster (CC) method and the Density matrix Renormalization Grooup (DMRG) method in a unified way, from the perspective of recent developments in tensor product approximation. We present an introduction into recently developed hierarchical tensor representations, in particular tensor trains which are matrix product states in physics language. The discrete equations of full CI approximation applied to the electronic Schr\"odinger equation is casted into a tensorial framework in form of the second quantization. A further approximation is performed afterwards by tensor approximation within a hierarchical format or equivalently a tree tensor network. We establish the (differential) geometry of low rank hierarchical tensors and apply the Driac Frenkel principle to reduce the original high-dimensional problem to low dimensions. The DMRG algorithm is established as an optimization method in this format with alternating directional search. We briefly introduce the CC method and refer to our theoretical results. We compare this approach in the present discrete formulation with the CC method and its underlying exponential parametrization.Comment: 15 pages, 3 figure

Entanglement of electrons in interacting molecules

Quantum entanglement is a concept commonly used with reference to the existence of certain correlations in quantum systems that have no classical interpretation. It is a useful resource to enhance the mutual information of memory channels or to accelerate some quantum processes as, for example, the factorization in Shor's Algorithm. Moreover, entanglement is a physical observable directly measured by the von Neumann entropy of the system. We have used this concept in order to give a physical meaning to the electron correlation energy in systems of interacting electrons. The electronic correlation is not directly observable, since it is defined as the difference between the exact ground state energy of the many--electrons Schroedinger equation and the Hartree--Fock energy. We have calculated the correlation energy and compared with the entanglement, as functions of the nucleus--nucleus separation using, for the hydrogen molecule, the Configuration Interaction method. Then, in the same spirit, we have analyzed a dimer of ethylene, which represents the simplest organic conjugate system, changing the relative orientation and distance of the molecules, in order to obtain the configuration corresponding to maximum entanglement.Comment: 15 pages, 7 figures, standard late

Theory of Vibrationally Inelastic Electron Transport through Molecular Bridges

Vibrationally inelastic electron transport through a molecular bridge that is connected to two leads is investigated. The study is based on a generic model of vibrational excitation in resonant transmission of electrons through a molecular junction. Employing methods from electron-molecule scattering theory, the transmittance through the molecular bridge can be evaluated numerically exactly. The current through the junction is obtained approximately using a Landauer-type formula. Considering different parameter regimes, which include both the case of a molecular bridge that is weakly coupled to the leads, resulting in narrow resonance structures, and the opposite case of a broad resonance caused by strong interaction with the leads, we investigate the characteristic effects of coherent and dissipative vibrational motion on the electron transport. Furthermore, the validity of widely used approximations such as the wide-band approximation and the restriction to elastic transport mechanisms is investigated in some detail.Comment: Submited to PRB, revised version according to comments of referees (minor text changes and new citations

Temporally stable coherent states in energy degenerate systems: The hydrogen atom

Klauder's recent generalization of the harmonic oscillator coherent states [J. Phys. A 29, L293 (1996)] is applicable only in non-degenerate systems, requiring some additional structure if applied to systems with degeneracies. The author suggests how this structure could be added, and applies the complete method to the hydrogen atom problem. To illustrate how a certain degree of freedom in the construction may be exercised, states are constructed which are initially localized and evolve semi-classically, and whose long time evolution exhibits "fractional revivals."Comment: 9 pages, 3 figure

Three-body non-additive forces between spin-polarized alkali atoms

Three-body non-additive forces in systems of three spin-polarized alkali atoms (Li, Na, K, Rb and Cs) are investigated using high-level ab initio calculations. The non-additive forces are found to be large, especially near the equilateral equilibrium geometries. For Li, they increase the three-atom potential well depth by a factor of 4 and reduce the equilibrium interatomic distance by 0.9 A. The non-additive forces originate principally from chemical bonding arising from sp mixing effects.Comment: 4 pages, 3 figures (in 5 files