Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles

Add time:09/09/2019    Source:sciencedirect.com

We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH2 and Th4H15) based on the density functional theory with generalized gradient approximation. The equilibrium geometries, the total and partial densities of states, charge density, elastic constants, elastic moduli, Poisson’s ratio, and phonon dispersion curves for these materials are systematically investigated and analyzed in comparison with experiments and previous calculations. These results show that our calculated equilibrium structural parameters are well consistent with experiments. The Th–H bonds in all thorium hydrides exhibit weak covalent character, but the ionic properties for ThH2 and Th4H15 are different due to their different hydrogen concentration. It is found that while in ThH2 about 1.5 electrons transfer from each Th atom to H, in Th4H15 the charge transfer from each Th atom is around 2.1 electrons. Our calculated phonon spectrum for the stable body-centered tetragonal phase of ThH2 accords well with experiments. In addition we show that ThH2 in the fluorite phase is mechanically and dynamically unstable.

We also recommend Trading Suppliers and Manufacturers of Thorium(II) hydride. (cas 16689-88-6). Pls Click Website Link as below: cas 16689-88-6 suppliers

Prev:High ramp rate thermogravimetric analysis of zirconium(II) hydride and titanium(II) hydride
Next:Novel use of a hand-held laser induced breakdown spectroscopy instrument to monitor hydride corrosion in uranium)