First-principles study of ground-state properties and high pressure behavior of ThO2

The mechanical properties, electronic structure and phonon dispersion of ground state ThO2 as well as the structure behavior up to 240 GPa are studied using first-principles density-functional theory. Our calculated elastic constants indicate that both the ground-state fluorite structure and high pressure cotunnite structure of ThO2 are mechanically stable. The bulk modulus, shear modulus, and Young's modulus of cotunnite ThO2 are all smaller by approximately 25% compared with those of fluorite ThO2. The Poisson's ratios of both structures are approximately equal to 0.3 and the hardness of fluorite ThO2 is 22.4 GPa. The electronic structure and bonding nature of fluorite ThO2 are fully analyzed, and show that the Th-O bond displays a mixed ionic/covalent character. The phase transition from the fluorite to cotunnite structure is calculated to occur at the pressure of 26.5 GPa, consistent with recent experimental measurement by ldiri et al. [1]. For the cotunnite phase it is further predicted that an isostructural transition takes place in the pressure region of 80-130 GPa.

Role of interface dipole in metal gate/high-k effective work function modulation by aluminum incorporation

The interface dipole and its role in the effective work function (EWF) modulation by Al incorporation are investigated. Our study shows that the interface dipole located at the high-k/SiO2 interface causes an electrostatic potential difference across the metal/high-k interface, which significantly shifts the band alignment between the metal and high-k, consequently modulating the EWF. The electrochemical potential equalization and electrostatic potential methods are used to evaluate the interface dipole and its contribution. The calculated EWF modulation agrees with experimental data and can provide insight to the control of EWF in future pMOS technology.

Origin of flat-band voltage sharp roll-off in metal gate/high-k/ultrathin- SiO2/Si p-channel metal-oxide-semiconductor stacks

The origin of the flat band voltage roll-off (V-FB roll-off) in metal gate/high-k/ultrathin-SiO2/Si metal-oxide-semiconductor stacks is analyzed and a model describing the role of the dipoles at the SiO2/Si interface on the V-FB sharp roll-off is proposed. The V-FB sharp roll-off appears when the thickness of the SiO2 interlayer diminishes to below the oxygen diffusion depth. The results derived using our model agree well with experimental data and provide insights to the mechanism of the V-FB sharp roll-off.

Fermi-Level Pinning at Metal/High-k Interface Influenced by Electron State Density of Metal Gate

The Fermi-level pinning (FLP) at the metal/high-k interface and its dependence on the electron state density of the metal gate are investigated. It is found that the FLP is largely determined by the distortion of the vacuum level of the metal which is quantitatively ruled by the electron state density of the metal. The physical origin of the vacuum level distortion of the metal is attributed to an image charge of the interface charge in the metal. Such results indicate that the effective work function of the metal/high-k stack is also governed by the electron state density of the metal.

Numerical simulation of thermal loading produced by shaped high power laser onto engine parts

Recently a new method for simulating the thermal loading on pistons of diesel engines was reported. The spatially shaped high power laser is employed as the heat source, and some preliminary experimental and numerical work was carried out. In this paper, a further effort was made to extend this simulation method to some other important engine parts such as cylinder heads. The incident Gaussian beam was transformed into concentric multi-circular patterns of specific intensity distributions, with the aid of diffractive optical elements (DOEs). By incorporating the appropriate repetitive laser pulses, the designed transient temperature fields and thermal loadings in the engine parts could be simulated. Thermal-structural numerical models for pistons and cylinder heads were built to predict the transient temperature and thermal stress. The models were also employed to find the optimal intensity distributions of the transformed laser beam that could produce the target transient temperature fields. Comparison of experimental and numerical results demonstrated that this systematic approach is effective in simulating the thermal loading on the engine parts. (C) 2009 Elsevier Ltd. All rights reserved.

High negative ion production yield in 30 keV F2+ + adenine (C5H5N5) collisions

In collisions between slow F2+ ions (30 keV) and molecular targets, adenine, scattered particle production yields have been measured directly by simultaneous detection of neutrals, positive and negative ions. The relative cross-section for a negative ion formation channel was measured to be 1%. Despite a slight decrease compared to a larger target, the fullerene C-60, the measured negative ion formation cross section is still at least one order of magnitude larger than the yield in ion-atom interactions.