The galactic chemical evolution of Be and B provides unique information about the origin and history of cosmic rays. The available Pop II data demonstrate that Be and B have a Galactic source, probably in one or more kinds of spallation processes. However, the data are not unequivocal about the nature of Be and B origin, as encoded in the primary or secondary (linear or quadratic) scaling with ...

Fe-rich Fe-B amorphous metals exhibit approximately collinear magnetic structure. When a certain amount of Fe atoms are replaced with Mn, the magnetic structure of the alloys is found to become non-collinear. We performed electronic structure calculations using the locally selfconsistent multiple scattering (LSMS) method for supercell samples generated by ab initio molecular dynamics simulation...

First principles studies on the ground state structure, binding energy, spin multiplicity, and the noncollinearity of local spin moments in Fe(n) and Fe(n) (-) clusters and their oxides, viz., Fe(n)O(2) and Fe(n)O(2) (-) have been carried out within a density functional formalism. The ground states of Fe(n) and Fe(n) (-) clusters have collinear spins with a magnetic moment of around 3.0 micro(B...

a r t i c l e i n f o Keywords: Fe-bearing post-perovskite (MgSiO 3) ferrous and ferric iron (Fe 2 + and Fe 3 +) spin state crossover quadrupole splittings equation of state lower mantle D″ layer LDA + U Using density functional theory + Hubbard U (DFT + U) calculations, we investigate the spin states and nuclear hyperfine interactions of iron incorporated in magnesium silicate (MgSiO 3) post-p...

N2O decomposition on iron-doped boron nitride nanotubes (Fe-BNNTs) was investigated by means of the density functional theory (M06-L). Two different forms of Fe-BNNTs, which are substitutions of the Fe atom into the boron-vacancy and nitrogen-vacancy sites of BNNTs, were used as the catalyst. Influence of the support plays a crucial role in the electronic configuration and catalytic reactivity ...