scholarly journals Ab Initio Study of Advanced Metallic Nuclear Fuels for Fast Breeder Reactors

2012 ◽  
Vol 1444 ◽  
Author(s):  
Alexander Landa ◽  
Per. Söderlind ◽  
Blazej Grabowski ◽  
Patrice E.A. Turchi ◽  
Andrei V. Ruban ◽  
...  
Keyword(s):  
Solid Solutions ◽  
Density Functional ◽  
Heat Of Formation ◽  
Specific Behavior ◽  
Functional Formalism ◽  
Electronic Density ◽  
Fast Breeder Reactors ◽  
Breeder Reactors ◽  
Hcp Structure ◽  
Metallic Nuclear Fuels

ABSTRACTDensity-functional formalism is applied to study the ground state properties of γ-U-Zr and γ-U-Mo solid solutions. Calculated heats of formation are compared with CALPHAD assessments. We discuss how the heat of formation in both alloys correlates with the charge transfer between the alloy components. The decomposition curves for γ-based U-Zr and U-Mo solid solutions are derived from Ising-type Monte Carlo simulations. We explore the idea of stabilization of the δ-UZr2 compound against the α-Zr (hcp) structure due to increase of Zr d-band occupancy by the addition of U to Zr. We discuss how the specific behavior of the electronic density of states in the vicinity of the Fermi level promotes the stabilization of the U2Mo compound. The mechanism of possible Am redistribution in the U-Zr and U-Mo fuels is also discussed.

On the heat of formation within the density functional formalism

1979 ◽  
Vol 12 (7) ◽  
pp. L253-L255 ◽  
Author(s):  
D G Pettifor ◽  
C M Varma
Keyword(s):  
Density Functional ◽  
Heat Of Formation ◽  
Functional Formalism

scholarly journals Ab Initio Study of Advanced Metallic Nuclear Fuels for Fast Breeder Reactors – CORRIGENDUM

2012 ◽  
Vol 1444 ◽  
pp. 1-1
Author(s):  
Alexander Landa ◽  
Per Söderlind ◽  
Blazej Grabowski ◽  
Patrice E.A. Turchi ◽  
Andrei V. Ruban ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Nuclear Fuels ◽  
Fast Breeder Reactors ◽  
Breeder Reactors ◽  
Metallic Nuclear Fuels

Radiation Damage Studies with the HVEM

1972 ◽  
Vol 30 ◽  
pp. 680-681
Author(s):  
J. J. Laidler ◽  
B. Mastel
Keyword(s):  
Radiation Damage ◽  
Stainless Steels ◽  
Volume Expansion ◽  
Austenitic Stainless Steels ◽  
Test Facility ◽  
Fast Breeder Reactors ◽  
Breeder Reactors ◽  
Under Construction ◽  
Development Laboratory ◽  
Insight Into

One of the major materials problems encountered in the development of fast breeder reactors for commercial power generation is the phenomenon of swelling in core structural components and fuel cladding. This volume expansion, which is due to the retention of lattice vacancies by agglomeration into large polyhedral clusters (voids), may amount to ten percent or greater at goal fluences in some austenitic stainless steels. From a design standpoint, this is an undesirable situation, and it is necessary to obtain experimental confirmation that such excessive volume expansion will not occur in materials selected for core applications in the Fast Flux Test Facility, the prototypic LMFBR now under construction at the Hanford Engineering Development Laboratory (HEDL). The HEDL JEM-1000 1 MeV electron microscope is being used to provide an insight into trends of radiation damage accumulation in stainless steels, since it is possible to produce atom displacements at an accelerated rate with 1 MeV electrons, while the specimen is under continuous observation.

3D COUPLED CFD SIMULATION OF INTERMEDIATE HEAT EXCHANGER OF FUTURE FAST BREEDER REACTORS

2018 ◽  
Author(s):  
Rajendrakumar M ◽  
Natesan K ◽  
Kasinathan N ◽  
Dr Velusamy K
Keyword(s):  
Heat Exchanger ◽  
Cfd Simulation ◽  
Intermediate Heat Exchanger ◽  
Fast Breeder Reactors ◽  
Breeder Reactors

scholarly journals Boron-Decorated Pillared Graphene as the Basic Element for Supercapacitors: An Ab Initio Study

2021 ◽  
Vol 11 (8) ◽  
pp. 3496
Author(s):  
Dmitry A. Kolosov ◽  
Olga E. Glukhova
Keyword(s):  
Density Functional ◽  
Dft Method ◽  
Heat Of Formation ◽  
Basic Element ◽  
Supercapacitor Electrode ◽  
Functional Theory ◽  
Icosahedral Clusters ◽  
New Material ◽  
Principle Density Functional Theory ◽  
Specific Quantum

In this work, using the first-principle density functional theory (DFT) method, we study the properties of a new material based on pillared graphene and the icosahedral clusters of boron B12 as a supercapacitor electrode material. The new composite material demonstrates a high specific quantum capacitance, specific charge density, and a negative value of heat of formation, which indicates its efficiency. It is shown that the density of electronic states increases during the addition of clusters, which predictably leads to an increase in the electrode conductivity. We predict that the use of a composite based on pillared graphene and boron will increase the efficiency of existing supercapacitors.

scholarly journals Effect of vacancy defects on the electronic transport properties of an Ag–ZnO–Pt sandwich structure

2021 ◽  
Vol 20 (2) ◽  
pp. 798-804
Author(s):  
G. R. Berdiyorov ◽  
F. Boltayev ◽  
G. Eshonqulov ◽  
H. Hamoudi
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Practical Importance ◽  
Functional Formalism ◽  
Vacancy Defects ◽  
Electronic Transport Properties ◽  
Charge Localization ◽  
Metal Insulator Metal ◽  
Current Rectification

AbstractThe effect of zinc and oxygen vacancy defects on the electronic transport properties of Ag(100)–ZnO(100)–Pt(100) sandwich structures is studied using density functional theory in combination with the nonequilibrium Green’s functional formalism. Defect-free systems show clear current rectification due to voltage dependent charge localization in the system as revealed in our transmission eigenstates analysis. Regardless of the location, oxygen vacancies result in enhanced current in the system, whereas Zn vacancy defects reduce the charge transport across the junction. The current rectification becomes less pronounced in the presence of both types of vacancy defects. Our findings can be of practical importance for developing metal-insulator-metal diodes.

scholarly journals Effect of chemical modification on electronic transport properties of carbyne

2021 ◽  
Author(s):  
G. R. Berdiyorov ◽  
U. Khalilov ◽  
H. Hamoudi ◽  
Erik C. Neyts
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Structural Changes ◽  
Carbon Chain ◽  
Functional Formalism ◽  
Functional Theory ◽  
Carbon Allotrope ◽  
Electronic Transport Properties ◽  
Interface Structures

AbstractUsing density functional theory in combination with the Green’s functional formalism, we study the effect of surface functionalization on the electronic transport properties of 1D carbon allotrope—carbyne. We found that both hydrogenation and fluorination result in structural changes and semiconducting to metallic transition. Consequently, the current in the functionalization systems increases significantly due to strong delocalization of electronic states along the carbon chain. We also study the electronic transport in partially hydrogenated carbyne and interface structures consisting of pristine and functionalized carbyne. In the latter case, current rectification is obtained in the system with rectification ratio up to 50%. These findings can be useful for developing carbyne-based structures with tunable electronic transport properties.

Appraisal of Allowable Loads by Simplified Rules

1986 ◽  
Vol 108 (2) ◽  
pp. 131-137
Author(s):  
D. Moulin
Keyword(s):  
Experimental Investigation ◽  
Plastic Region ◽  
Thin Structures ◽  
Geometric Imperfections ◽  
Buckling Behavior ◽  
Simplified Method ◽  
Post Buckling ◽  
Initial Geometric Imperfections ◽  
Fast Breeder Reactors ◽  
Breeder Reactors

This paper presents a simplified method to analyze the buckling of thin structures like those of Liquid Metal Fast Breeder Reactors (LMFBR). The method is very similar to those used for the buckling of beams and columns with initial geometric imperfections, buckling in the plastic region. Special attention is paid to the strain hardening of material involved and to possible unstable post-buckling behavior. The analytical method uses elastic calculations and diagrams that account for various initial geometric defects. An application of the method is given. A comparison is made with an experimental investigation concerning a representative LMFBR component.

Magnetic Properties of Embedded Rh Clusters in Ni Matrix

1995 ◽  
Vol 384 ◽  
Author(s):  
Zhi-Qiang Li ◽  
Yuichi Hashi ◽  
Jing-Zhi Yu ◽  
Kaoru Ohno ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Magnetic Moments ◽  
Functional Formalism ◽  
Rhodium Clusters ◽  
Spin Polarized ◽  
Local Density Functional

ABSTRACTThe electronic structure and magnetic properties of rhodium clusters with sizes of 1 - 43 atoms embedded in the nickel host are studied by the first-principles spin-polarized calculations within the local density functional formalism. Single Rh atom in Ni matrix is found to have magnetic moment of 0.45μB. Rh13 and Rhl 9 clusters in Ni matrix have lower magnetic moments compared with the free ones. The most interesting finding is tha.t Rh43 cluster, which is bulk-like nonmagnetic in vacuum, becomes ferromagnetic when embedded in the nickel host.

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