Full potential

Methfessel M, Rodriguez C O and Andersen O K 1989 Fast full-potential calculations with a converged basis of atom-centered linear muffIn-tIn orbitals structural and dynamic properties of silicon Phys. Rev. B 40 2009-12... 

Jansen H J F and Freeman A J 1984 Total-energy full-potential linearized augmented plane-wave method for bulk solids electronic and structural properties of tungsten Phys. Rev. B 30 561-9... 

Crampin S, van Hoof J BAN, Nekovee M and Inglesfield J E 1992 Full-potential embedding for surfaces and interfaces J. Phys. Condens Matter4 1475... 

The inclusion of the second term on the right-hand-side of (24) is convenient, because in this way the average (over the trajectories) of the sum of the singlemode potentials,, t), equals to the average of the full potential... 

The bulk of synthetic industrial diamond production consists of the smaller crystal sizes up to 0.7-mm particle size (25 mesh). This size range has wide utihty in industry, and a significant fraction of the world s need for diamond abrasive grit is now met by synthetic production yielding thousands of kilograms per year. Because the raw materials are plentiful, synthetic production could, if necessary, supply the world demand for diamond abrasive. Development work continues in order to improve size and utility of the manufactured product and to realize the full potential of diamonds at minimum cost. An appreciable increase in performance has been obtained by coating the diamonds with a thin layer of nickel or copper, before incorporating them into wheels. The thin layer of metal apparendy improves adhesion and heat transfer. 

The principles of thermoplastic melt processing can perhaps best be illustrated by reference to Figure 8.1 illustrating extrusion, injection moulding, bottle blowing and calendering operations. In order to realise the full potential of the process it is necessary to consider the following factors ... 

An inherent problem with all of the above moulding methods is that they must, by their nature, use short fibres (typically 0.2-0.4 mm long). As a result the full potential of the reinforcing fibres is not realised (see Section 2.8.5). In recent years therefore, there have been a number of developments in reinforced... 

A bnef paper by Kobayashi indicated some of the potential of this cycli7ation for making fluonne compounds [56] (equation 57) Watanabe et al provided examples of incorporation of a tnfluoromethyl group into a five-membered ring [57] (equation 58) Nevertheless, the full potential of this methodology m preparing fluorine-containing materials has not been realized... 

Of course, these concentration effects will be highly dependent on the nature of the substrate dissolved in the ionic liquid, as well as on the nature of the ionic liquid s cation and anion. Given the enormous opportunity to vary these last two, it becomes clear that a detailed understanding of the role of the ionic liquid in reaction mixtures is far from complete. Clearly, this limited understanding is currently restricting our opportunities to benefit from the full potential of an ionic liquid solvent in a given synthetic application. 

Potential advantages of both thermoplastics and cellu-losic materials combined with the economic and environmental viewpoint have lead to a promising utilization of both these materials in various forms of composites. Although various branches of cellulosic-thermoplastic composites industries are booming in recent years, their growth rate is very slow. In order to achieve the full potential of such valuable materials as various engineering materials and commodity products more incentives from academic, industrial, and governmental authorities are needed. 

Calculations were done with a full-potential version of the LMTO method with nonoverlapping spheres. The contributions from the interstitial region were accounted for by expanding the products of Hankel functions in a series of atom-ce- -ered Hankels of three different kinetic energies. The corrected tetrahedron method was used for Brillouin zone integration. Electronic exchange and correlation contributions to the total energy were obtained from the local-density functional calculated by Ceperley and Alder " and parametrized by Vosko, Wilk, and Nusair. ... 

We have performed full-potential calculations on TisSia in its proposed stable crystal structure. The enthalpy of formation obtained from these calculations agrees well with the value deduced from experiment. Due to the low crystal symmetry, the possibility of a more complex bonding character arises. The charge density in this phase differs considerably from that in the hypothetical unstable structure, so two-electron bonds can be excluded in this phase. We have also showed that the opening of a quasigap in the Si DOS has its origin in the Ti-Si interaction. 

Table 2 Elastic constants and bulk moduli for 4d cubic elements. Comparison is made between the results of our tight-binding parametrization (TB), first-principles full potential LAP., results (LAPW), where available, and experiment (Exp.). Calculations were performed at the experimental volume.

Fig. 5. Relaxed structure of the ordered twin with APB type displacement, (a) Flnnls-Slnclalr type potentials, (b) Full-potential LMTO method.

Fig. 7. Maps of the electronic charge density in the (110) planes In the ordered twin with (111) APB type displacement. The hatched areas correspond to the charge density higher than 0.03 electrons per cubic Bohr. The charge density differences between two successive contours of the constant charge density are 0.005 electrons per cubic Bohr. Atoms in the two successive (1 10) planes are denoted as Til, All, and T12, A12, respectively, (a) Structure calculated using the Finnis-Sinclair type potential, (b) Structure calculated using the full-potential LMTO method.

In the perfect lattice the dominant feature of the electron distribution is the formation of the covalent, directional bond between Ti atoms produced by the electrons associated with d-orbitals. The concentration of charge between adjacent A1 atoms corresponds to p and py electrons, but these electrons are spatially more dispersed than the d-electrons between titanium atoms. Significantly, there is no indication of a localized charge build-up between adjacent Ti and A1 atoms (Fu and Yoo 1990 Woodward, et al. 1991 Song, et al. 1994). The charge densities in (110) planes are shown in Fig. 7a and b for the structures relaxed using the Finnis-Sinclair type potentials and the full-potential LMTO method, respectively. 

The first two terms can be evaluated right away, because the exact states tpk and are coupled by their full potentials, Vc and respectively, to unperturbed free space void states. The two other terms axe seen to become evaluable after combining them. In the difference the singular part in precisely cancels. Using G ... 

Most new hardware and software development in the EMCS market now aims at utilizing the full potential of EMCSs and at making the information obtained more usable and accessible. This accessibility has created a secondary benefit with a greater potential for custonier/utility communication. In many ways the EMCS evolution and market penetration in the industrial, commercial, and to a certain extent, residential markets, has equaled that of the personal computer. 

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