Search results for "FAC"
showing 10 items of 36366 documents
Composition dependence ofSi1−xGexsputter yield
2005
Sputtering yields have been measured for unstrained ${\mathrm{Si}}_{1\ensuremath{-}x}{\mathrm{Ge}}_{x}$ $(x=0--1)$ alloys when bombarded with ${\mathrm{Ar}}^{+}$ ions within the linear cascade regime. Nonlinear S-shape dependence of the sputter yield as a function of the alloy composition has been revealed. The dependence is analyzed within the frameworks of the cascade theory conventionally accepted to be the most systematic to date theoretical approach in sputtering. In view of a linear composition dependence predicted for the sputter yield by the cascade theory adapted for polyatomic substrates, the nonlinearity observed in our experiments is shown to be related to the alloying effect on…
Atomic layer deposition of aluminum oxide on modified steel substrates
2016
Abstract Al 2 O 3 thin films were grown by atomic layer deposition to thicknesses ranging from 10 to 90 nm on flexible steel substrates at 300 °C using Al(CH 3 ) 3 and H 2 O as precursors. The films grown to thicknesses 9–90 nm covered the rough steel surfaces uniformly, allowing reliable evaluation of their dielectric permittivity and electrical current densities with appreciable contact yield. Mechanical behavior of the coatings was evaluated by nanoindentation. The maximum hardness values of the Al 2 O 3 films on steel reached 12 GPa and the elastic modulus exceeded 280 GPa.
Correlation between surface engineering and deformation response of some natural polymer fibrous systems
2018
Surfaces of bamboo derived cellulosic fibrous systems have been modified by air-plasma treatment. Their deformational response was studied to establish the relationship between their three-dimensional profile and permanent deformation as a measure of their comfort properties since the fibrous system made of natural polymer comes into contact with the skin. The composite should have a permanent deformation close to zero, in order to be, in terms of dimensions, as stable as possible. By analyzing the area of 1 cm2 using a Universal Surface Tester (UST), different 3D surface diagrams and surface roughness values were obtained. This type of surface investigation provides relevant information a…
Influence of the MgO barrier thickness on the lifetime characteristics of magnetic tunnelling junctions for sensors
2016
Magnetic tunnelling junctions increasingly enter the market for magnetic sensor applications. Thus, technological parameters such as the lifetime characteristics become more and more important. Here, an analysis of the lifetime characteristics of magnetic tunnelling junctions using the Weibull statistical distribution for CoFeB/MgO/CoFeB junctions is presented. The Weibull distribution is governed by two parameters, the characteristic lifetime η of the population and the shape parameter β, which gives information about the presence of an infant mortality. The suitability of the Weibull distribution is demonstrated for the description of dielectric breakdown processes in MgO-based tunnelling…
The ensemble switch method and related approaches to obtain interfacial free energies between coexisting phases from simulations: a brief review
2015
The accurate estimation of the excess free energy due to an interface between coexisting phases of a model system by computer simulation often is a challenging task. We review here two methods, whi...
Theoretical investigation of the potential energy surface of the van der Waals complex CH4-N-2
2009
International audience; The interaction potential energy surface of the van der Waals CH4-N-2 complex has been calculated for a broad range of intermolecular separations and configurations in the approximation of rigid interacting molecules at the CCSD(T) and MP2 levels of theory using the correlation consistent aug-cc-pVTZ basis set. The BSSE correction was taken into account for all the calculations. The most stable configurations of the complex were found. Binding energies were calculated in the CBS limit with accounting for the molecular deformations. The harmonic and anharmonic fundamental vibrational frequencies and rotational constants for the ground and first excited vibrational sta…
Full-dimensional control of the radiationless decay in pyrazine using the dynamic Stark effect
2014
We present a full quantum-mechanical study of the laser control of the radiationless decay between the B3u(nπ(*)) and B2u(ππ(*)) states of pyrazine using the dynamic Stark effect. In contrast to our previous study [Sala et al., J. Chem. Phys. 140, 194309 (2014)], where a four-dimensional model was used, all the 24 degrees of freedom are now included in order to test the robustness of the strategy of control. Using a vibronic coupling Hamiltonian model in a diabatic representation, the multi-layer version of the multi-configuration time-dependent Hartree method is exploited to propagate the corresponding wave packets. We still observe a trapping of the wavepacket on the B2u(ππ(*)) potential …
Germanium Dicarbide: Evidence for a T-Shaped Ground State Structure
2017
The equilibrium structure of germanium dicarbide GeC2 has been an open question since the late 1950s. Although most high-level quantum calculations predict an L-shaped geometry, a T-shaped or even a linear geometry cannot be ruled out because of the very flat potential energy surface. By recording the rotational spectrum of this dicarbide using sensitive microwave and millimeter techniques, we unambiguously establish that GeC2 adopts a vibrationally averaged T-shaped structure in its ground state. From analysis of 14 isotopologues, a precise r0 structure has been derived, yielding a Ge–C bond length of 1.952(1) A and an apex angle of 38.7(2)°.
Introducing Memory in Coarse-Grained Molecular Simulations
2021
[Image: see text] Preserving the correct dynamics at the coarse-grained (CG) level is a pressing problem in the development of systematic CG models in soft matter simulation. Starting from the seminal idea of simple time-scale mapping, there have been many efforts over the years toward establishing a meticulous connection between the CG and fine-grained (FG) dynamics based on fundamental statistical mechanics approaches. One of the most successful attempts in this context has been the development of CG models based on the Mori–Zwanzig (MZ) theory, where the resulting equation of motion has the form of a generalized Langevin equation (GLE) and closely preserves the underlying FG dynamics. In…
High excitations in coupled-cluster series: vibrational energy levels of ammonia
2004
The ammonia molecule containing large amplitude inversion motion is a revealing system in examining high-order correlation effects on potential energy surfaces. Correlation contributions to the equilibrium and saddle point geometries, inversion barrier height and vibrational energy levels, including inversion splittings, have been investigated. A six-dimensional Taylor-type series expansion of the Born–Oppenheimer potential energy surface, which is scaled to different levels of theory, is used to determine vibrational energy levels and inversion splittings variationally. The electronic energies are calculated by coupled-cluster methods, combining explicitly correlated R12 theory (which incl…