• Nuclear Engineering and Technology
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• 제53권2호
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• pp.592-602
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• 2021

Thorium compounds have attracted immense scientific and technological attention with regard to both fundamental and practical implications, owing to unique chemical and physical properties like high melting point, high density and thermal conductivity. Hereby, we investigate the mechanical and thermodynamic stability and report on the structural, electronic and magnetic properties of new silicon-doped cubic ternary thorium phosphides ThSi_xP_1-x (x = 0, 0.25, 0.5, 0.75 and 1). The first-principles density functional theory procedure was adopted within full-potential linearized augmented plane wave (FP-LAPW) method. The exchange and correlation potential terms were treated within Generalized-Gradient-Approximation functional modified by Perdew-Burke-Ernzerrhof parameterizations. The proposed compounds showed mechanical and thermodynamic stable structure and hence can be synthesized experimentally. The calculated lattice parameters, bulk modulus, total energy, density of states, electronic band structure and spin magnetic moments of the compounds revealed considerable correlation to the Si substitution for P and the relative Si/P doping concentration. The electronic and magnetic properties of the doped compounds rendered them non-magnetic but metallic in nature. The main orbital contribution to the Fermi level arises from the hybridization of Th(6d+5f) and (Si+P)3p states. Reported results may have potential implications with regard to both fundamental point of view and technological prospects such as fuel materials for clean nuclear energy.

• Nuclear Engineering and Technology
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• 제49권6호
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• pp.1143-1156
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• 2017

This paper describes recent development activities of the GENESIS code, which is a transport code for heterogeneous three-dimensional geometry, focusing on applications to reactor core analysis. For the treatment of anisotropic scattering, the concept of the simplified Pn method is introduced in order to reduce storage of flux moments. The accuracy of the present method is verified through a benchmark problem. Next, the iteration stability of the GENESIS code for the highly voided condition, which would appear in a severe accident (e.g., design extension) conditions, is discussed. The efficiencies of the coarse mesh finite difference and generalized coarse mesh rebalance acceleration methods are verified with various stabilization techniques. Use of the effective diffusion coefficient and the artificial grid diffusion coefficients are found to be effective to stabilize the acceleration calculation in highly voided conditions.

• Journal of Magnetics
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• 제6권3호
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• pp.80-82
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• 2001

We have investigated magnetism of $Fe_2 /Ir_4$(001) superlattice in terms of a first-principles calculation by using an all-electron full-potential linearized augmented plane-wave (FLAPW) method within the generalized gradient approximation (GGA). We considered two magnetic states, the ferromagnetic (FM) and antiferromagnetic (AFM) coupled states between the Fe layers. It was found that the FM state was energetically more stable than the AFM one by 0.166 eV. Calculated magnetic moments of the Fe layers were, in absolute values, 2.45$\mu_B$ and 2.30 $\mu_B$for the FM and AFM states, respectively. We also found that the Ir layers had very small magnetic moments less than 0.1 $\mu_B$ for both magnetic states. In all the magnetic states, the subinterface Ir layers were coupled antiferromagnetically to the interface Ir layers, while the interface Ir layers were always coupled frerromagnetically to the interface Fe layers. These results contradicted to recent experimental reports of magnetically "dead"Fe layers in Fe/Ir superlattices for which the Fe layer thickness was less than two atomic layers. We attributed that the experimentally observed "dead"Fe layers were due to possible interdiffusion between Ir and Fe layers.en Ir and Fe layers.

• Structural Engineering and Mechanics
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• 제4권1호
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• pp.9-23
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• 1996

The behaviour of elasto-plastic planar arches subjected to dynamic loads in presented. The governing equations are formulated through the dynamic equations and compatibility conditions. The latter is established by applying the generalized conjugate segment analogy. Bending moments at the nodes and axial forces in the members are considered as primary variables in the elastic regime. They are supplemented by the rotations at the nodes and dislocations in the elements when plastic hinges occur. Newmark-${\beta}$ method is adopted in the time marching process. The interaction diagram of each element is treated as the yield surface for the element and the associated flow rule is enforced as plastic flow occurs. The method provides good prediction of dynamic response of elasto-plastic arches while requiring small core storage and short computer time.

• Nuclear Engineering and Technology
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• 제51권5호
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• pp.1373-1380
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• 2019

Besides promising implications as fertile nuclear materials, thorium carbonitrides are of great interest owing to their peculiar physical and chemical properties, such as high density, high melting point, good thermal conductivity. This paper reports first-principles simulation results on the structural, electronic and magnetic properties of cubic thorium carbonitrides $ThC_xN_{(1-x)}$ (X = 0.03125, 0.0625, 0.09375, 0.125, 0.15625) employing formalism of density-functional-theory. For the simulation of physical properties, we incorporated full-potential linearized augmented plane-wave (FPLAPW) method while the exchange-correlation potential terms in Kohn-Sham Equation (KSE) are treated within Generalized-Gradient-Approximation (GGA) in conjunction with Perdew-Bruke-Ernzerhof (PBE) correction. The structural parameters were calculated by fitting total energy into the Murnaghan's equation of state. The lattice constants, bulk moduli, total energy, electronic band structure and spin magnetic moments of the compounds show dependence on the C/N concentration ratio. The electronic and magnetic properties have revealed non-magnetic but metallic character of the compounds. The main contribution to density of states at the Fermi level stems from the comparable spectral intensity of Th (6d+5f) and (C+N) 2p states. In comparison with spin magnetic moments of ThSb and ThBi calculated earlier with LDA+U approach, we observed an enhancement in the spin magnetic moments after carbon-doping into ThN monopnictide.

• Journal of Magnetics
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• 제10권1호
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• pp.1-4
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• 2005

We investigated the electronic structures and the magnetic properties of Ti-based intermetallic system of CoTi/FeTi/CoTi(110) surface and interface by using the all-electron full potential linearized augmented plane wave (FLAPW) method within the generalized gradient approximation (GGA). The calculated magnetic moments of interface Co and Fe atoms are 0.65 and 0.15 μ/sub B/, respectively. Surface and interface magnetism of CoTi/FeTi/CoTi(110) are discussed using the calculated density of states (DOS) and the spin densities.

• Bulletin of the Korean Chemical Society
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• 제16권10호
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• pp.957-968
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• 1995

Generalized Multichannel Quantum Defect theory (MQDT) was implemented to the vibrational predissociation of triatomic van der Waals molecules in the previous paper [Bull. Korean Chem. Soc, 12, 228 (1991)]. Implementation was limited to the calculation of the scattering matrix. It is now extended to the calculation of the predissociation spectra and the final rotational distribution of the photofragment. The comparison of the results with those obtained by other methods, such as Golden-rule type calculation, infinite order sudden approximation (IOS), and close-coupling method, shows that the implementation is successful despite the fact that transition dipole moments show more energy dependence than other quantum defect parameters. Examination of the short-range channel basis functions shows that they resemble angle-like functions and provide the validity of the IOS approximation. Besides the validity of the latter, only a few angles are found to play the major role in photodissociation. In addition to the implementation of MQDT, more progress in MQDT itself is made and reported here.

• Steel and Composite Structures
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• 제20권5호
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• pp.1043-1066
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• 2016

A new analytical solution based on a third order shear deformation theory for the problem of static analysis of cross-ply doubly-curved shells is presented. The boundary-discontinuous generalized double Fourier series method is used to solve highly coupled linear partial differential equations with the mixed type simply supported boundary conditions prescribed on the edges. The complementary boundary constraints are introduced through boundary discontinuities generated by the selected boundary conditions for the derivation of the complementary solution. The numerical accuracy of the solution is compared by studying the comparisons of deflections, stresses and moments of symmetric and anti-symmetric laminated shells with finite element results using commercially available software under uniformly distributed load. Results are in good agreement with finite element counterparts. Additional results of the symmetric and anti-symmetric laminated and sandwich shells under single point load at the center and pressure load, are presented to provide data for the unsolved boundary conditions, benchmark comparisons and verifications.

• Journal of Magnetics
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• 제12권3호
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• pp.93-96
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• 2007

We investigated the electronic structure and magnetic properties of zinc-blende CrP/SrBi interface by using the all-electron full-potential linearized augmented plane wave method within the generalized gradient approximation. It is found that the half-metallicity is destroyed when the two half-metals are in contact. Magnetic moments of the atoms forming the supercell differ considerably from the respective values obtained for the bulk structures of the two materials. Cr atoms being and not being in contact with Bi atoms have magnetic moment 3.43 and $2.69{\mu}_B$, respectively. Bi atoms lose their majority electrons which results in their negative polarization. Alkaline Sr atoms are very weakly negatively polarized. The spin distribution within the supercell is such that well separated regions of positive and negative polarization are seen, especially around the layer of P atoms being in contact with the layer of Sr atoms.

• East Asian Economic Review
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• 제19권2호
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• pp.143-166
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• 2015

This paper investigates the empirical evidence on the relationship between financial accessibility and economic growth to test the conventional hypothesis that improved financial accessibility leads to financial development and economic growth. First, we built a dynamic panel model on the relationship between financial accessibility and economic growth with a set of controlled variables. We then used several financial access indicators from 165 countries, collected from 2004 to 2011, applying the generalized method of moments (GMM) estimators to estimate their relationship. From these estimations, we found that high financial accessibility leads to high income in general. In addition, we found that an increase in financial access indicators had a greater impact on economic growth in low-income countries than it did on economic growth in high-income countries.