Hydrogen storage capacity of Be2(NLi)2 cluster with ultra‐short beryllium–beryllium distance
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26976
Abstract: Quantum chemical calculations have been carried out to investigate the hydrogen storage capacity of Be2(NLi)2 cluster. Calculations reveal that the cluster can take up to eight H2 molecules reaching a maximum gravimetric density of 21.04 wt%.… read more here.
Keywords: be2 nli; hydrogen storage; capacity be2; beryllium ... See more keywords
Beryllium bonding: insights from the σ- and π-hole analysis
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-4348-1
Abstract: Beryllium bonding is actually a subclass of secondary bonding. Similar to the case of halogen bonding, the σ- and π-holes on the Be atom of the monomers give in zeroth approximation the direction of electrophilic… read more here.
Keywords: bonding insights; insights hole; beryllium; beryllium bonding ... See more keywords
Comparative Geological and Mineral-Petrological Analysis of Ore-Bearing Rock in Lithium and Beryllium Deposits for Modeling the Behavior of Ore Minerals During Processing
Sign Up to like & getrecommendations! Published in 2017 at "Atomic Energy"
DOI: 10.1007/s10512-017-0239-7
Abstract: A comparative analysis of ore-bearing rock in the Zavitinskoe and Ermakovskoe deposits is made. Such an analysis is needed because of the requirements of working with ore-mining concentrates, which model the basic physical and chemical… read more here.
Keywords: bearing rock; ore minerals; analysis; behavior ... See more keywords
The Mechanism Behind the Oxidation Protection of High Mg Al Alloys with Beryllium
Sign Up to like & getrecommendations! Published in 2018 at "Metallurgical and Materials Transactions B"
DOI: 10.1007/s11663-018-1340-6
Abstract: The addition of beryllium to Al-Mg alloys is known to cause a dramatic decrease in oxidation; however, the mechanism behind this protective effect is not yet fully understood. To aid in finding an alternative to… read more here.
Keywords: oxidation; behind oxidation; oxide layer; mechanism behind ... See more keywords
Ab initio study of hydrogen diffusion in Be and Be12Ti for fusion applications
Sign Up to like & getrecommendations! Published in 2021 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2020.109921
Abstract: Abstract Beryllium and Be12Ti are considered as neutron multiplier materials in various tritium breeding blanket designs for future fusion reactors. Tritium and helium are formed due to neutron-induced nuclear transmutation and accumulated in beryllium-based materials.… read more here.
Keywords: diffusion; tritium; be12ti; hydrogen diffusion ... See more keywords
Benchmark calculations of the 1D Rydberg spectrum of beryllium.
Sign Up to like & getrecommendations! Published in 2021 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2021.138823
Abstract: Abstract High-accuracy calculations are performed on the 1 D spectrum of beryllium with the use of all-electron explicitly correlated Gaussian (ECG) functions. In the first step, a nonrelativistic wave function is generated for each state… read more here.
Keywords: beryllium; spectrum beryllium; rydberg spectrum; calculations rydberg ... See more keywords
Microstructure change and swelling of helium irradiated beryllium
Sign Up to like & getrecommendations! Published in 2019 at "Fusion Engineering and Design"
DOI: 10.1016/j.fusengdes.2019.01.126
Abstract: Abstract Beryllium, as an outstanding nuclear metal, will be exposed to high-dose irradiation of high-energy neutrons during services in reactor, which will produce a large number of helium and significant irradiation damage resulting in extreme… read more here.
Keywords: swelling helium; microscopy; beryllium; microstructure change ... See more keywords
Bonding modes in bis(benzene)beryllium(0): A density functional and Møller-Plesset computational investigation
Sign Up to like & getrecommendations! Published in 2018 at "Inorganica Chimica Acta"
DOI: 10.1016/j.ica.2017.03.029
Abstract: Abstract Density functional calculations at the B3LYP/6-311+G ∗∗ and ωB97X-D/6-311+G ∗∗ levels of theory and Moller-Plesset calculations at the MP2/6-311+G ∗∗ level of theory predict that bis(benzene)beryllium(0) may adopt three different structures: syn - and… read more here.
Keywords: bis benzene; benzene beryllium; density functional; beryllium ... See more keywords
Molecular dynamics study of tilt grain boundary evolution during the growth of beryllium thin films
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Crystal Growth"
DOI: 10.1016/j.jcrysgro.2019.125366
Abstract: Abstract Beryllium films fabricated by magnetron sputtering deposition unavoidably contain grain boundaries (GBs), which have a substantial effect on the resulting material properties. The growth dynamics and evolution of various tilt GBs were explored using… read more here.
Keywords: beryllium thin; thin films; molecular dynamics; growth beryllium ... See more keywords
Irradiation effects in beryllium exposed to high energy protons of the NuMI neutrino source
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Nuclear Materials"
DOI: 10.1016/j.jnucmat.2017.04.011
Abstract: Abstract A beryllium primary vacuum-to-air beam ‘window’ of the "Neutrinos at the Main Injector" (NuMI) beamline at Fermi National Accelerator Laboratory (Fermilab), Batavia, Illinois, USA, has been irradiated by 120 GeV protons over 7 years, with… read more here.
Keywords: window; beryllium exposed; effects beryllium; irradiation effects ... See more keywords
Structural properties and thermal decomposition kinetics of beryllium deuteride by isotope exchange: Compared to beryllium hydride
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Nuclear Materials"
DOI: 10.1016/j.jnucmat.2018.06.011
Abstract: Abstract The structural properties and thermal decomposition kinetics of beryllium deuteride (BeD2) synthesized from isotope exchange method were investigated compared to beryllium hydride (BeH2) using infrared spectroscopy (IR) and thermogravimetric analysis (TG) techniques. The results… read more here.
Keywords: structural properties; properties thermal; kinetics beryllium; decomposition kinetics ... See more keywords