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Curtarolo S.,Duke University | Hart G.L.W.,Duke University | Hart G.L.W.,Brigham Young University | Nardelli M.B.,Duke University | And 8 more authors.
Nature Materials | Year: 2013

High-throughput computational materials design is an emerging area of materials science. By combining advanced thermodynamic and electronic-structure methods with intelligent data mining and database construction, and exploiting the power of current supercomputer architectures, scientists generate, manage and analyse enormous data repositories for the discovery of novel materials. In this Review we provide a current snapshot of this rapidly evolving field, and highlight the challenges and opportunities that lie ahead. © 2013 Macmillan Publishers Limited. All rights reserved.

Medhat M.E.,Nuclear Research Center - Negev
Journal of Radioanalytical and Nuclear Chemistry | Year: 2012

The total mass attenuation coefficients for natural beryl, corundum, garnet, pearl, and tourmaline gemstones were measured at 81, 356.5, 661.6, 1173.2, and 1332.5 keV photon energies. The samples were irradiated with 133Ba, 137Cs and 60Co radioactive point sources using gamma ray transmission method. Total atomic and electronic cross-sections, effective atomic numbers and electron densities were determined experimentally and theoretically. The experimental values were compared with the calculated values for all samples. The calculations were extended for total photon interactions in a wide energy range (1 keV- 100 GeV) using WinXCom program of the most commonly irradiated gemstones with different sources of ionized radiation. The values of these parameters have been found to vary with photon energy and chemical composition of the gemstones. All variations of these parameters against energy are shown graphically for total photon interactions. © Akadémiai Kiadó, Budapest, Hungary 2012.

El Abd A.,Nuclear Research Center - Negev
Journal of Radioanalytical and Nuclear Chemistry | Year: 2010

The thermal neutron cross-sections and resonance integrals of the 186W (n,γ) 187W and 98Mo (n,γ) 99Mo reactions in the thermal and 1/E regions, respectively, of a thermal reactor neutron spectrum have been experimentally determined by the activation method using 197Au (n,γ) 198Au reaction as a single comparator. The high purity natural W, Mo, and Zr foils; and Au wire diluted in aluminum, were irradiated without Cd shield in two neutron irradiation sites, characterized with different values for the thermal-to-epithermal flux ratios, f at the Second Egyptian Research Reactor (ETRR-2). The induced activities in the samples were measured by high-resolution γ-ray spectrometry with a calibrated germanium detector. Thermal neutron cross-sections for 2200 m/s neutrons and resonance integrals for the 186W (n,γ) 187W and 98Mo (n,γ) 99Mo reactions have been obtained relative to the reference values, σ0 = 98.65 ± 0.09 b and I 0 = 1500 ± 28 b for the 197Au (n,γ) 198Au reaction. The necessary correction factors for thermal neutron and resonance neutron self-shielding effects, and the epithermal flux index (α) were taken into account in the determinations. The results obtained were: σ0 = 38.43 ± 0.4 b and I 0 = 502 ± 65 b for 186W (n,γ) 187W, and σ0 = 0.137 ± 0.014 band I 0 = 6.47 ± 0.8 for 98Mo (n,γ) 99Mo. These results are discussed and compared with previous measurements and evaluated data in literature. The traditional method of determining thermal cross-sections and resonance integrals via neutron irradiation with and without Cd shield in one irradiation position was avoided in this work by neutron irradiation without Cd shield in at least two different neutron irradiation positions. This method provides alternative way for determining thermal cross-sections and resonance integrals simultaneously. © 2010 Akadémiai Kiadó.

Medhat M.E.,Nuclear Research Center - Negev
Annals of Nuclear Energy | Year: 2012

Artificial neural network (ANN) represents one of artificial intelligence methods in the field of modeling and uncertainty in different applications. The objective of the proposed work was focused to apply ANN to identify isotopes and to predict uncertainties of their activities of some natural radioactive sources. The method was tested for analyzing gamma-ray spectra emitted from natural radionuclides in soil samples detected by a high-resolution gamma-ray spectrometry based on HPGe (high purity germanium). The principle of the suggested method is described, including, relevant input parameters definition, input data scaling and networks training. It is clear that there is satisfactory agreement between obtained and predicted results using neural network. © 2012 Elsevier Ltd. All rights reserved.

Medhat M.E.,Nuclear Research Center - Negev
Annals of Nuclear Energy | Year: 2012

Expressions for calculating the elemental concentrations of composite materials based on a gamma absorption technique are derived. These expressions provide quantitative information about elemental concentrations of materials. Calculations are carried out for estimating the concentrations of copper and gold in some alloys of bronze and gold. The method was also applied for estimating the concentrations of some heavy elements in a water matrix highlighting the differences with photon attenuation measurements. Theoretical mass attenuation coefficient values were obtained using the WinXCom program. A high-resolution gamma-ray spectrometry based on high purity germanium detector (HPGe) was employed to measure the attenuation of a strongly collimated monoenergetic gamma beam through samples. © 2012 Elsevier Ltd. All rights reserved.

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