Effect of plastic deformation on the structure and properties of the Ti/TiB composite produced by spark plasma sintering

A Ti/17 vol % TiB composite material is produced by spark plasma sintering of a mixture of titanium and 10 wt % TiB2 powders at a temperature of 1000°C. Multiaxial isothermal forging is performed at t = 850°C to enhance the mechanical properties of the composit

Dimerization in Honeycomb Na2RuO3 under Pressure: a DFT Study

The structural properties of Na2RuO3 under pressure are studied using density functional theory within the nonmagnetic generalized gradient approximation (GGA). We found that one may expect a structural transition at ∼3 GPa. This structure at the high-pressure phase is exactly the same as the low-temperature structure of Li2RuO3 (at ambient pressure) and is characterized by the P21/m space group. Ru ions form dimers in this phase and one may expect strong modification of the electronic and magnetic properties in Na2RuO3 at pressure higher than 3 GPa. © 2018, Pleiades Publishing, Inc

Experimental and theoretical conformation analysis of eight-membered silocines with planar fragments

The dipole moments of 6-thia-4,5: 6,7-dibenzo-1,3,2-dioxasilocines were determined experimentally and calculated at the DFT B3LYP/6-31G*level of theory and by the additivity scheme. The experimental and theoretical (DFT B3LYP/6-31G*) conformation analysis of eight-membered 1,3,2-dioxasilocines having planar fragments showed that these compounds in solution exist as boat-chair, boat-boat, or twist-boat conformers, depending on the presence of unsaturated planar fragment, nature of the heteroatom in position 6 of the eight-membered ring, and substituents on the silicon atom. © 2010 Pleiades Publishing, Ltd

Polarity and structure of eight-membered organosilicon compounds with planar fragments

For the first time is determined the polarity of eight-membered silocyns with planar fragments. By the methods of dipole moments and theoretical calculations (DFT B3LYP/6-31G*) of 1,3,2-dioxasilocyns is established that in these compounds occurs the conformational equilibrium of the forms bath-chair and distorted bath with the predominance of the first, in this case the bonds C(sp 3)-S and C(sp 3)-H of the exocyclic MeSCH2 group are in the not eclipsed gauche orientation relative to each other. © 2009 Pleiades Publishing, Ltd