Chemical Bonding Analysis on Amphoteric Hydrogen - Alkaline Earth Ammine Borohydrides

Usually the ions in solid are in the positive oxidation states or in the negative oxidation state depending upon the chemical environment. It is highly unusual for an ion having both positive as well as negative oxidation state in a particular compound. Structural analysis suggest that the alkaline earth ammine borohydrides (AABH) with the chemical formula M (BH4)2(NH3)2 (M = Mg, Ca, or Sr) where hydrogen is present in +1 and -1 oxidation states. In order to understand the oxidation states of hydrogen and also the character of chemical bond present in AABH we have made charge density, electron localization function, Born effective charge, Bader effective charge, and density of states analyses using result from the density functional calculations. Our detailed analyses show that hydrogen is in amphoteric behavior with hydrogen closer to boron is in negative oxidation state and that closer to nitrogen is in the positive oxidation state. Due to the presence of finite covalent bonding between the consitutents in AABH the oxidation state of hydrogen is non-interger value. The confirmation of the presence of amphtoric behavior of hydrogen in AABH has implication in hydrogen storage applications

Ti4+ Substituted Magnesium Hydride as Promising Material for Hydrogen Storage and Photovoltaic Applications

In order to overcome the disadvantages of MgH2 towards its applications in on-board hydrogen storage, first principle calculations have been performed for Ti (2+, 3+, and 4+) substituted MgH2. Our calculated enthalpy of formation and H site energy implies that Ti substitution in Mg site reduces the stability of MgH2 which improve the hydrogen storage properties and Ti prefers to be in +4 oxidation state in MgH2. The bonding analyses through partial density of states, electron localization function and Bader charge of these systems confirm the existence of iono-covalent bonding. Electronic structure obtained from hybrid functional calculations show that intermediate bands (IB) are formed in Ti4+ substituted MgH2 which could improve the solar cell efficiencies due to multiple photon absorption from valence band to conduction band via IBs and converts low energy photons in the solar spectrum also into electricity. Further, our calculated carrier effective masses and optical absorption spectra show that Ti4+ substituted MgH2 is suitable for higher efficiency photovoltaic applications. Our results suggest that Ti4+ substituted MgH2 can be considered as a promising material for hydrogen storage as well as photovoltaic applications

Neutrino Mass Constraints on R violation and HERA anomaly

R parity violating trilinear couplings $\lambda'_{1jk}$ of the minimal supersymmetric standard model (MSSM) are constrained from the limit on the electron neutrino mass. Strong limits on these couplings follow from the earlier neglected contribution due to sneutrino vacuum expectation values. The limits on most of the $\lambda'_{1jk}$ couplings derived here are stronger than the existing ones for a wide range in parameters of MSSM. These limits strongly constrain the interpretation of recent HERA results in $e^+ p$ scattering in terms of production of squarks through $R$ violating couplings. In particular, the interpretation in terms of $\tilde{t}_L$ production off strange quark as suggested recently is not viable for wide ranges in MSSM parameters.Comment: 15 pages with 5 figures, minor typos corrected and a new reference adde

Ab-initio investigation of the covalent bond energies in the metallic covalent superconductor MgB2 and in AlB2

The contributions of the covalent bond energies of various atom pairs to the cohesive energy of MgB2 and AlB2 are analysed with a variant of our recently developed energy-partitioning scheme for the density-functional total energy. The covalent bond energies are strongest for the intralayer B-B pairs. In contrast to the general belief, there is also a considerable covalent bonding between the layers, mediated by the metal atom. The bond energies between the various atom pairs are analysed in terms of orbital- and energy-resolved contributions.Comment: 6 pages, 1 figure, 2 tables, submitted to PR

On the Dynamics of Controlled Magnetohydrodynamic Systems

In this paper we study the long time behavior of solutions for an optimal control problem associated with the viscous incompressible electrically conducting fluid modeled by the magnetohydrodynamic (MHD) equations in a bounded two dimensional domain through the adjustment of distributed controls. We first construct a quasi-optimal solution for the MHD systems which possesses exponential decay in time. We then derive some preliminary estimates for the long-time behavior of all admissible solutions of the MHD systems. Next we prove the existence of a solution for the optimal control problem for both finite and infinite time intervals. Finally, we establish the long-time decay properties of the solutions for the optimal control problem

Prediction of material damage in orthotropic metals for virtual structural testing

Models based on the Continuum Damage Mechanics principle are increasingly used for predicting the initiation and growth of damage in materials. The growing reliance on 3-D finite element (FE) virtual structural testing demands implementation and validation of robust material models that can predict the material behaviour accurately. The use of these models within numerical analyses requires suitable material data. EU aerospace companies along with Cranfield University and other similar research institutions have created the MUSCA (non-linear MUltiSCale Analysis of large aero structures) project to develop virtual structural testing prediction. The MUSCA project focuses on static failure testing of large aircraft components. It aims to reduce laboratory tests using advanced numerical analysis to predict failure in order to save overall cost and development time. This thesis aims to improve the current capability of finite element codes in predicting orthotropic material behaviour, primarily damage. The Chow and Wang damage model has been implemented within ABAQUS as a VUMAT subroutine. This thesis presents the development of a numerical damage prediction model and an experimental study to develop a damage material characterisation process that can easily be performed using standard tensile test specimen and equipment already available in the aerospace industry. The proposed method makes use of Digital Image Correlation (DIC), a non-contact optical strain field measurement technique. Experiments were conducted at Cranfield University material testing facility on aerospace aluminium alloy material AA-2024-T3 and AA-7010-T7651. After thorough literature survey a complete new method was formulated to implement Chow and Wang damage model in Abaqus Explicit numerical code. The damage model was successfully implemented for isotropic and orthotropic behaviour using single element model, multi-element coupon test model and a simple airframe structure. The simulation results were then verified with the similar experimental results by repeating the experimental procedure using simulation for each material type and found matching results. The model is then compared with experimentally determined orthotropic material parameter for AA2024 and AA7010 for validation and found agreeable results for practical use. The material characterisation of damage parameters from standard tensile specimen using DIC technique was also demonstrated and the procedures were established. In this research the combination of experimental work and numerical analysis with clear and simpler calibration strategy for damage model is demonstrated. This is the important contribution of this research work and the streamlined procedures are vital for the industry to utilise the new damage prediction tools. The damage model implementation and test procedures developed through this research provide information and processes involved in fundamentally predicting the ductile damage in metals and metal alloys. The numerical damage model developed using the well-defined verification and validation procedures explained in this research work with new streamlined damage material characterisation using recent contact less DIC technique has wider implication in the material model development for ductile metals in general. The thesis ultimately delivered a fully verified, validated robust damage model numerical simulation code with a new DIC damage characterisation procedure for practical application. The model is now used by the aerospace industry for predicting damage of large aircraft structures

Penalization of Dirichlet Optimal Control Problem for Magneto-Hydrodynamics

We study the approximation of unsteady magnetohydrodynamic equations with Dirichlet control by equations with penalized Neumann control. We prove the existence of optimal solutions to the penalized control problem. We prove the convergence of solutions of penalized control problem to the corresponding solutions of the Dirichlet control problem, as the penalty parameter goes to zero. First order order necessary and second order sufficient optimality condition are developed. Numerical results are provided