Electronegativity Difference as a Descriptor for the Oxidation-Inhibiting Effect of the Alloying Element during the Early Stages of Titanium Oxidation.

Degradation of the mechanical properties of α-titanium, which is used to manufacture parts of jet engines, due to high-temperature oxidation is detrimental for the engine components. Therefore, to overcome this problem there are ongoing endeavors to develop novel oxidation-resistant titanium alloys and improve the properties of the existing ones. In an effort to understand the effect of alloying on oxidation of the α-Ti(0001) surface and to identify descriptors for rational design of oxidation-resistant alloys, in this work, using density functional theory-based calculations, we studied oxygen sorption and surface to subsurface diffusion on pure and alloyed α-Ti(0001) surfaces.

Effect of Si on the oxidation reaction of α-Ti(0 0 0 1) surface: molecular dynamics study.

We present our molecular dynamics (MD) study of the effect of Si on the oxidation of α-Ti(0001) surfaces. We varied the Si concentration in the first layer of the surface from 0 to 25 at.% and the oxygen coverage () on the surface was varied up to 1 monolayer (ML).

Si segregation at Fe grain boundaries analyzed by ab initio local energy and local stress.

Using density-functional theory calculations combined with recent local-energy and local-stress schemes, we studied the effects of Si segregation on the structural, mechanical and magnetic properties of the Σ3(1 1 1) and Σ11(3 3 2) Fe GBs formed by rotation around the [1 1 0] axis. The segregation mechanism was analyzed by the local-energy decomposition of the segregation energy, where the segregation energy is expressed as a sum of the following four terms: the local-energy change of Si atoms from the isolated state in bulk Fe to the GB segregated state, the stabilization of replaced Fe atoms from the GB to the bulk, the local-energy change of neighboring Fe atoms from the pure GB to the segregated GB and the local-energy change of neighboring Fe atoms from the system of an isolated Si atom in the bulk Fe to the pure bulk Fe. The segregation energy and value of each term greatly depends on the segregation site and Si concentration.

Excess electrons in ice: a density functional theory study.

We present a density functional theory study of the localization of excess electrons in the bulk and on the surface of crystalline and amorphous water ice. We analyze the initial stages of electron solvation in crystalline and amorphous ice. In the case of crystalline ice we find that excess electrons favor surface states over bulk states, even when the latter are localized at defect sites.

Ab initio study of symmetrical tilt grain boundaries in bcc Fe: structural units, magnetic moments, interfacial bonding, local energy and local stress.

We present first-principle calculations on symmetric tilt grain boundaries (GBs) in bcc Fe. Using density functional theory (DFT), we studied the structural, electronic and magnetic properties of Σ3(111) and Σ11(332) GBs formed by rotation around the [110] axis. The optimized structures, GB energies and GB excess free volumes are consistent with previous DFT and classical simulation studies.

Transferable orthogonal tight-binding parameters for ZnS and CdS.

Calculations of Slater-Koster (SK) parameters appearing in the tight-binding method using sp(3)d(5) basis sets for both the cationic and anionic species are presented for ZnS and CdS. We have adjusted these parameters to match the band structures obtained from the full potential linear augmented plane wave method. This operation has been carried out for a variety of structures namely zinc blende, wurtzite, rocksalt, CsCl and for a wide range of near-neighbor distances.

CCl(4) dissociation on the ice I(h) surface: an excess electron mediated process.

Dissociation of chlorofluorocarbons in the atmosphere is a heterogeneous process that takes place mainly on the surface of ice particles. Recently an enhancement of the dissociation rate due to excess electrons has been shown theoretically and correspondingly measured experimentally. Our density functional theory calculations show that CCl(4) dissociates due to an excess electron with an energy gain of 0.