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Combining theory with experiments, we study the phase stability, elastic properties, electronic structure and hardness of layered ternary borides AlCr2B2, AlMn2B2, AlFe2B2, AlCo2B2, and AlNi2B2. We find that the first three borides of this series are stable phases, while AlCo2B2 and AlNi2B2 are metastable. We show that the elasticity increases in the boride series, and predict that AlCr2B2, AlMn2B2, and AlFe2B2 are more brittle, while AlCo2B2 and AlNi2B2 are more ductile. We propose that the elasticity of AlFe2B2 can be improved by alloying it with cobalt or nickel, or a combination of them. We present evidence that these ternary borides represent nanolaminated systems. Based on SEM measurements, we demonstrate that they exhibit the delamination phenomena, which leads to a reduced hardness compared to transition metal mono- and diborides. We discuss the background of delamination by analyzing chemical bonding and theoretical work of separation in these borides.

In recent years, there has been an intense interest in understanding the microscopic mechanism of thermally induced magnetization switching driven by a femtosecond laser pulse. Most of the effort has been dedicated to periodic crystalline structures while the amorphous counterparts have been less studied. By using a multiscale approach, i.e. first-principles density functional theory combined with atomistic spin dynamics, we report here on the very intricate structural and magnetic nature of amorphous Gd-Fe alloys for a wide range of Gd and Fe atomic concentrations at the nanoscale level. Both structural and dynamical properties of Gd-Fe alloys reported in this work are in good agreement with previous experiments. We calculated the dynamic behavior of homogeneous and inhomogeneous amorphous Gd-Fe alloys and their response under the influence of a femtosecond laser pulse. In the homogeneous sample, the Fe sublattice switches its magnetization before the Gd one. However, the temporal sequence of the switching of the two sublattices is reversed in the inhomogeneous sample. We propose a possible explanation based on a mechanism driven by a combination of the Dzyaloshiskii-Moriya interaction and exchange frustration, modeled by an antiferromagnetic second-neighbour exchange interaction between Gd atoms in the Gd-rich region. We also report on the influence of laser fluence and damping effects in the all-thermal switching., Comment: Accepted in Physical Review B as a regular article. It contains 14 pages and 14 figures

A novel aluminium rich alloy for hydrogen storage has been discovered, ScAl0.8Mg0.2, which has superior properties regarding hydrogen storage capacity, kinetics and stability towards air oxidation in comparison to hydrogen absorption in state-of-the-art intermetallic compounds. Detailed analysis of the hydrogen absorption in ScAl0.8Mg0.2 has been performed using in situ synchrotron radiation powder X-ray diffraction, neutron powder diffraction and quantum mechanical calculations. The results from calculations and experiments are in good agreement with each other.

We present ab initio local-density-functional electronic structure calculations for the (111) and (-1-1-1) surfaces of cubic BN. The energetically stable reconstructions, namely the N adatom, N3 triangle models on the (111), the (2x1), boron and nitrogen triangle patterns on the (-1-1-1) surface are investigated. Band structure and properties of the surface states are discussed in detail., Comment: 8 pages, 12 figures