. , Flowchart representation of the synthesis of nuclear graphite. Boxes in yellow describe materials, boxes in green describe the different steps of the procedure

, Schematic representation of microstructural changes of the precursors of nuclear graphite with respect to temperature, p.28

, Schematic representation of a cascade of atomic displacements, vol.07

. .. ,

T. ]. , Visualization of the Stone-Thrower-Wales defect, p.31

. .. Hsmdh11], Schematic description of the fractional dimensional changes of a graphite monocrystal with respect to neutron dose parallel to c (solid lines) and perpendicular to c (dashes lines, p.31

. , Schematic representation of an interstitial accumulation (left) and a vacancy accumulation (right) leading to the creation of dislocation loops

. , Schematic representation of a) the buckle and b) the ruck and tuck defects

. , Schematic description of the dimensional change by irradiation in AGR nuclear graphite

. .. Bb06], Spectrum of the Wigner energy of graphite irradiated at 60 ? C at a neutron fluence of 1.74 ·10 20 n cm ?2 ?FG, p.34

. , Relative change of the Young's modulus of nuclear graphite with respect to neutron fluence at different irradiation temperatures. The graphite sample is quasi-isotropic polycrystalline graphite from coaltar pitch

. .. Bb06], Change of the thermal conductivity of nuclear graphite with respect to neutron fluence at different irradiation temperatures. The graphite sample is quasi-isotropic polycrystalline graphite from coaltar pitch. The thermal conductivity was measured at the irradiation temperature in the direction of extrusion, p.36

. , 22 a) 3D cartography of 35 Cl [Pet11] and b) scheme of Cl speciation and location [Vau10, Blo13] in virgin UNGG graphite, The different processes occurring when hydrogen is absorbed (or desorbed) in graphite [Ats03], p.44

. , Relative errors of a) the distance d C?C and b) the interlayer spacing d g (right) of HOPG with respect to experimental data at 4 K [BM55] for different Hamiltonians and basis sets without dispersion correction

, On the left, the calculated band structures with GTF (full lines) and PAW (dashed lines) are shown, the projected density of states on the 2s2p x 2p y AOs (PDOS sp x p y ) and on the p z AOs, p.66

. , Relative errors of the band widths with respect to the experimental data [HLR82, THR81] for different Hamiltonians and basis sets without dispersion correction

]. .. , Raman and IR spectra of HOPG obtained at the PBE-GTF-D3 level. Intensities are only schematic and obtained from MOLDRAW

, Relative errors of the frequencies with respect to the experimental data [NWS72, NLS77, NS79] for different Hamiltonians and basis sets: a) without, b) with D2, and c) with D3 dispersion correction, p.68

, Relative errors of the elastic constants with respect to the experimental data at 4 K [BM55] for different Hamiltonians and basis sets: a) without, b) with D2, and c) with D3 dispersion correction, p.68

, Optimized structures and top view of the a) (100) and b) (110) surfaces, p.74

, Top view of the two adsorption sites for hydrogen on the (001) surface. b) Top and c) side views of the chemisorption of hydrogen on the (001) surface. d) Spin density plot for the (100) surface. Each edge carbon has a localized spin. (100) surface with e) one and f) two chemisorbed hydrogen atoms. Spin density plots are omitted for better visibility, but all unsaturated edge carbons have a localized spin. g) Spin density plot for the (110) surface with one chemisorbed hydrogen. h) and i) show the (110) surface with two chemisorbed hydrogen atoms for the h) 110-2H-a and i) 110-2H-b configurations, respectively, Optimized structures obtained for different cases of hydrogen adsorption on the (001), (100) and (110) surfaces. a)

. , ) and b) (110) surface, archshaped reconstructions for c) (100) and d) (110) slab models, and for e) (100) and f) (110) bilayer models. For c)-f) the left and right pictures are their side and top views (perpendicular to the z-axis), respectively. Slab models are periodic in x-and y-directions, bilayer models only in the x-direction, Reconstructed surfaces of in-plane and arch-shaped reconstructions

. , The system within the blue lines shows the supercell used for the calculations; the replication in the a) xand y-directions and b) x-direction show the periodicity of the slab and bilayer models. c) Schematic description of the (110) surface reconstruction. Red atoms constitute the surface atom layer, red lines show the new interlayer bonds, Top view of the a) 2-D slab model and b) 1-D bilayer model of the reconstructed (100) surface

. , surface with a) one H and two H for b) configuration (100) rec-2H-a and () configuration (100) rec-2H-b. The in-plane reconstructed (110) surface with d) one H and two H for e) configuration (110) rec-2H-a and f) configuration (110) rec-2H-b. The arch-shaped reconstructed (100) surface with g) one H and two H in h) ortho and i) meta positions; the reconstructed (110) surface with j) one H, two H in k) ortho, l) meta and m) para positions. The left and right pictures for g)-m) are their side and top views, Optimized structures of different cases of hydrogen adsorption on the reconstructed (100) and (110) surfaces: The in-plane reconstructed

, count and b) defect range of displacement cascades in bulk graphite with error bars with respect to the simulation temperature, vol.136

. , Defect count with respect to the irradiation direction for a sample temperature of a) 200 ? C and b) 500 ? C

, Comparison of the averaged defect count for irradiation of the (001) surface at 200 ? C and 500 ? C with the results for bulk graphite at 200 ? C, p.138

. , Only defects as defined in section 6.1.4 are shown, graphitic carbon atoms are omitted for the sake of better visibility. The box shows the boundaries of graphite, thus the upper plane is equivalent to the surface. Carbon atoms are colored according to their coordination number: 0 neighbors (black), 1 neighbor (green), 2 neighbors (blue), 3 neighbors and defective (orange), 4 neighbors (red), Microstructural damage for a 10 keV irradiation of the (001) surface in a) direction 5 (incident angle <90 ? ) and b) direction 10 (incident angle 90 ? )

. , Histogram of the defect count with respect to bulk depth for a PKA energy of 10 keV at 200 ? C. The large image shows a fit to a Gaussian function, the small image in the upper right corner shows the raw data

, Statistical analysis for the irradiation of the (001) surface with an incident angle of 90 ? at a) 200 ? C and b) 500 ? C and a random incident

?. , The figures from top to bottom are the accumulated defect count and detached surface carbon atoms (note the different scales for the two curves), the normalized defect count distribution with respect to the bulk depth, and heat maps of defect accumulation in the xy-plane at an accumulated PKA energy of 50, 150, and 250 keV, p.142

, Snapshots of irradiation simulations of the (001) surface at 200 ? C for a) an incident angle of 90 ? and b) random incident angles. The images are cut along the xz-plane and depict a center region of 10Å10Å width with the highest damage. The energies 50 keV, 150 keV, and 250 keV refer to the accumulated PKA energies. Carbon atoms are colored according to their coordination number: 0 neighbors (black), 1 neighbor (green), 2 neighbors (blue), graphitic (gray, p.4

, Chlorine atoms are omitted for the sake of visibility, p.144

. , 145 6.20 Dimensional change in percent of the a) x-and y-directions (note that the change in x-and y-direction is given as the change of the product of the x-and y-dimensions of the system) parallel to the graphene planes and b) z-direction perpendicular to the graphene planes for, Representative microstructural damage of irradiation simulations of the (001) surface at 200 ? C for a) an incident angle of 90 ? and b) random incident angles

D. , Top view of optimized structures of hydrogen chemisorption at the graphene bilayer models. (100) surface: (a) 1 H, (b) 2H ortho, (c) 2H meta, p.2

. .. , XIV E.1 Models for the (001) surface (a), the (100) surface (b), and the (110) surface (c), meta

. , Note that the concentration of CH 4 is relatively high compared to other species due to its deliberate injection to reduce radiolytic oxidation (see section 2.3.5), Concentrations of different compounds in the cooling gas in vol.%.[Bla84]

. , Pile orientation (Orient.), total mass (m tot ) of graphite pile in tons, graphite temperature T in ? C, type of coolant, its pressure p in bar, the direction of gas flow (gas fl.), heat exchanger (Heat ex.) location (integrated into the core or not), and nuclear fuel design, Key characteristics of the UNGG reactors. Net power output P in MW

, /cm 3 of the graphite used in the different UNGG reactors. The type of coke used for the filler and the number of impregnation steps (see section 2.2) are also given

, Concentrations of impurities found in virgin UNGG graphite

. .. Iae06], Selected mechanical and thermal properties of "Grade A" nuclear graphite. ? and ? denominate properties measured parallel and perpendicular to the extrusion direction, p.26

, Exponents and coefficients of the contracted Gaussian basis set adopted in the present study for C. Only the most diffuse 211sp-1d * GTFs are given (see Ref, p.61

. , s 6 (D2) and s 8 (D3) scaling factors used for each Hamiltonian and basis set

, Monkhorst-Pack k-point meshes used for CRYSTAL calculations, vol.63

. .. , Exponents and coefficients of the contracted Gaussian basis set adopted in the present study for H. Only outer s and p GTFs are given (see Ref. [DCO + 90, CPDS93] for a complete set of data), p.70

, Exponents and coefficients of the contracted Gaussian basis set adopted in the present study for Cl. Only the most diffuse 2111sp-1d * GTFs are given (see Ref, p.72

, Surface energies (E surf in J/m 2 ) of the three studied surfaces, p.73

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