Papers by Keyword: Electron Structure

Abstract: The supramolecular structure of 1,5-diaminotetrazole was investigated by first principles calculations, based on the plane-wave psedopotential method. The exchange-correlations potential was performed with the Perdew-Burke-Ernzerhof (PBE) functional of generalized gradient approximation (GGA). The Muliken population, total electron density and electron density difference were calculated. As a result, there are strong intramolecular and intermolecular hydrogen bonds among 1,5-diaminotetrazole molecules. The mainly reason for the formation of supramolecular structure of 1,5-diaminotetrazole is that the intermolecular hydrogen bonds of N(5)－H(5B)…N(4) and N(6)－H(6)…N(2).Moreover, chemical bond analysis showed that there are strong non-bond actions and the N(1)－N(5) bond seriously distorted was observed. The performance of 1,5-diaminotetrazole is quite related with the supramolecular structure.

Abstract: It was found that below the room temperature both parent Nd2/3Ca1/3MnO3 and doped (Nd0.9Y0.1)2/3Ca1/3MnO3 compounds exhibit a sequence of phase transformations: charge ordering, structural transformation of O-O type within the orthorhombic structure, and three magnetic transitions. Three different types of long-range magnetic order co-exist in (Nd0.9Y0.1)2/3Ca1/3MnO3 at low temperatures (as it was earlier found in Nd2/3Ca1/3MnO3): the antiferromagnetic orderings of PCE and DE types existing below ~110 K and ~60 K, respectively, and the ferromagnetic one of B type existing below ~42 K. Charge ordering occurs at 290 K in the doped compound. Diluting of Nd subsystem by Y in the parent perovskite has opposite effects on the temperatures of magnetic and charge orderings: the temperatures of all magnetic transformations are reduced in the doped compound by 20-30 K, while the charge ordering one increases by 80 K. A relationship between evolution of the phase transformation temperatures and crystal and electronic structures of the compound are analyzed.

Abstract: Measurements of conduction electron spin resonance (CESR) in steel allow to separate the contributions from free electrons which provide the metallic character of interatomic bonds and from localized electrons involved in the covalent bonds. The data of the CESR study carried out on austenitic CrMn steels alloyed with carbon, nitrogen or carbon+nitrogen are presented. It is shown that, in contrast to carbon, nitrogen enhances the metallic character of atomic interactions with a maximum of the concentration of free electrons at some critical content of nitrogen (about 2 at.%). The combined alloying with carbon+nitrogen leads to two effects: (i) a larger concentration of free electrons and (ii) a shift of the critical content of interstitials towards higher values. The experimental data are supported by theoretical ab initio calculations of the electron properties of austenitic CrMn steels alloyed with carbon, nitrogen or carbon+nitrogen. Using the full-potentialfull- electron-linearized-augmented-plane-wave (FLAPW) method, the total energy per primitive crystal cell, the density of the electron states (DOS) and the distribution of the electron density over the crystal lattice were calculated by means of the computational program WIEN-2k. The total electron energy decreases due to alloying in the sequence of carbon→nitrogen→carbon+nitrogen, which suggests a corresponding increase in the thermodynamic stability of the austenite. The obtained results of the theoretical and experimental studies of the electron structure were used for the development of super-high–strength stainless austenitic steels.

Abstract: Three main hypotheses of hydrogen embrittlement (HE) of austenitic steels are discussed based on the studies of the interatomic interactions, hydrogen-induced phase transformations and dislocations properties. Measurements of electron spin resonance and ab initio calculations of the electron structure witness that the concentration of conduction electrons increases due to hydrogen, which enhances the metallic character of interatomic bonds. The hypothesis of brittle hydrogen-induced phases is disproved by the studies of the silicon-alloyed steels: the silicon-caused increase in the fraction of the εH martensite is accompanied by the decrease of HE. Studies of strain-dependent internal friction have shown the hydrogen-caused decrease in the start stress of microplasticity and increase in the velocity of dislocations in accordance with HELP hypothesis. A mechanism of HELP is proposed based on the hydrogencaused enhancement of the metallic character of interatomic bonds, which results in the local decrease of the shear modulus within the hydrogen atmospheres round the dislocations. As consequence, the line tension of the dislocations followed by the hydrogen atoms decreases, which finds its expression in the early start of dislocation sources, decreased distance between dislocations in the pile-ups and increased velocity of dislocations. A mechanism of localization of plastic deformation is proposed based on the observations of the hydrogen-enhanced concentration of equilibrium vacancies.

Abstract: Interstitials N, C and H in steels are compared in terms of their effect on the electronic structure and stacking fault energy, atomic distribution, phase transformations and precipitation, mobility of dislocations, mechanisms of deformation, strengthening and fracture. It is shown that the observed similarities and differences are essentially controlled by the decrease of the electron state density at the Fermi level of the iron due to carbon and its increase due to nitrogen and hydrogen. The increase in the concentration of vacancies with increasing content of interstitials and its possible role in mechanical properties are considered. The nature of nitrogen- and hydrogenincreased localized plasticity of austenitic steels is discussed and some consequences for their fracture are analyzed.

Abstract: The electron structure of Pb(Zr1/2Ti1/2)O3(PZT), Pb(Zn1/3Nb2/3)O3(PZN) and Pb(Mn1/3Sb2/3)O3 (PMS) systems was calculated by the SCF-DV-Xα calculation method. The effects of ABO3-type perovskite and pyrochlore ceramic electron structure on their piezoelectricity were also studied. The results showed that the ferroelectric phase is more stable than paraelectric phase and the necessary condition of stable existing ferroelectric is the mixed orbit of O2p orbit and the out layer d orbit of B-site atom. The stability of ferroelectricity can be indicated by the strength of mixed orbit. When (Zr, Ti) was substituted by Mn1/3Sb2/3, Zn1/3Nb2/3, if it could form tetragonal perovskite structure, the total system energy would reduce and the mixed orbit will enhance, which improves the ferroelectricity of PZT system. However, if it forms a cubic pyrochlore structure, the ferroelectricity would lose because the covalent bond strength of B-O (axial direction) and B-O (vertical axial direction) is different obviously, which lead to the system structure become unstable.

Abstract: A brief review of fascinating properties of fullerene is presented on the basis of the concept of effectively non-paired electrons. A versatile chemistry of fullerenes follows from the regioselectivity of their atoms and the uniqueness of donor-acceptor abilities. Computational synthesis of the fullerene derivatives is discussed. Applications of the basic concepts to medicinal applications of fullerenes as well as their magnetic properties and ability to form technomimetic species are considered.