First-Principles Study of Structural,Elastic and Electronic Properties of OsSi

First-principles study of structural, elastic, and electronic properties of the B20 structure OsSi has been reported using the plane-wave pseudopotential density functional theory method. The calculated equilibrium lattice and elastic constants are in good agreement with the experimented data and other theoretical results. The dependence of the elastic constants, the aggregate elastic modulus, the deviation from the Cauchy relation, the elastic wave velocities in different directions and the elastic anisotropy on pressure have been obtained and discussed. This could be the first quantitative theoretical prediction of the elastic properties under high pressure of OsSi compound. Moreover, the electronic structure calculations show that OsSi is a degenerate semiconductor with the gap value of 0.68 eV, which is higher than the experimental value of 0.26 eV. The analysis of the PDOS reveals that hybridization between Os d and Sip states indicates a certain covalency of the Os-Si bonds.

Electronic,thermodynamic and elastic properties of pyrite RuO_2

This paper calculates the elastic, thermodynamic and electronic properties of pyrite （Pa^-3） RuO2 by the plane-wave pseudopotential density functional theory （DFT） method. The lattice parameters, normalized elastic constants, Cauchy pressure, brittle-ductile relations, heat capacity and Debye temperature are successfully obtained. The Murnaghan equation of state shows that pyrite RuO2 is a potential superhard material. Internal coordinate parameter increases with pressure, which disagrees with experimental data. An analysis based on electronic structure and the pseudogap reveals that the bonding nature in RuO2 is a combination of covalent, ionic and metallic bonding. A study of the elastic properties indicates that the pyrite phase is isotropic under usual conditions. The relationship between brittleness and ductility shows that pyrite RuO2 behaves in a ductile matter at zero pressure and the degree of ductility increases with pressure.

Extraordinary self-lubrication properties of non-hydrogenated diamond-like carbon films under humid atmosphere

Tribological properties of non-hydrogenated diamond-like carbon (DLC) films were investigated under humid (RH=80%) and dry (RH=5%) air. These films were deposited by pulsed laser deposition (PLD) at different substrate temperatures. Tribological properties of DLC fabricated by PLD is not sensitive to the relative humidity of testing environment. Because of the unique growth mechanism of DLC pre- pared by PLD, DLC is of "soft-hard" double layers, having a very low friction coefficient and wear rate under humid atmosphere. The minimum coefficient and wear rate of film under humid circumstance are 0.045 and 5.94×10?10 mm3N-1m-1, respectively, just a little bit more than those under dry condition. The root means square roughness of film is less than 1 nm. The sp3 content of film grown at room tem- perature (RT) is 72%, and the sp3 content decreases with temperature. Raman spectrum shows that the micro-structure is amorphous network. The largest hardness and elastic modulus of film are 51 GPa and 350 GPa, respectively and they reduce with increase of deposition temperature too. Water contact angles on surface are more than 90° which indicates that films fabricated by PLD are hydrophobic with low surface energy.