Development of a Kohn-Sham like potential in the Self-Consistent Atomic Deformation Model

This is a brief description of how to derive the local ``atomic'' potentials from the Self-Consistent Atomic Deformation (SCAD) model density function. Particular attention is paid to the spherically averaged case.Comment: 5 Pages, LaTeX, no figure

On a Testing Methodology for the Mechanical Property Assessment of a New Low-Cost Titanium Alloy Derived from Synthetic Rutile

Mechanical property data of a low-cost titanium alloy derived directly from synthetic rutile is reported. A small-scale testing approach comprising consolidation via field-assisted sintering technology, followed by axisymmetric compression testing, has been designed to yield mechanical property data from small quantities of titanium alloy powder. To validate this approach and provide a benchmark, Ti-6Al-4V powder has been processed using the same methodology and compared with material property data generated from thermo-physical simulation software. Compressive yield strength and strain to failure of the synthetic rutile-derived titanium alloy were revealed to be similar to that of Ti-6Al-4V

Properties and Performance of Two Wide Field of View Cherenkov/Fluorescence Telescope Array Prototypes

A wide field of view Cherenkov/fluorescence telescope array is one of the main components of the Large High Altitude Air Shower Observatory project. To serve as Cherenkov and fluorescence detectors, a flexible and mobile design is adopted for easy reconfiguring of the telescope array. Two prototype telescopes have been constructed and successfully run at the site of the ARGO-YBJ experiment in Tibet. The features and performance of the telescopes are presented

Casimir interaction between two concentric cylinders: exact versus semiclassical results

The Casimir interaction between two perfectly conducting, infinite, concentric cylinders is computed using a semiclassical approximation that takes into account families of classical periodic orbits that reflect off both cylinders. It is then compared with the exact result obtained by the mode-by-mode summation technique. We analyze the validity of the semiclassical approximation and show that it improves the results obtained through the proximity theorem.Comment: 28 pages, 5 figures include

Phase transitions in BaTiO3_3 from first principles

We develop a first-principles scheme to study ferroelectric phase transitions for perovskite compounds. We obtain an effective Hamiltonian which is fully specified by first-principles ultra-soft pseudopotential calculations. This approach is applied to BaTiO$_3$, and the resulting Hamiltonian is studied using Monte Carlo simulations. The calculated phase sequence, transition temperatures, latent heats, and spontaneous polarizations are all in good agreement with experiment. The order-disorder vs.\ displacive character of the transitions and the roles played by different interactions are discussed.Comment: 13 page

Molecular dynamics simulation of the order-disorder phase transition in solid NaNO2_2

We present molecular dynamics simulations of solid NaNO$_2$ using pair potentials with the rigid-ion model. The crystal potential surface is calculated by using an \emph{a priori} method which integrates the \emph{ab initio} calculations with the Gordon-Kim electron gas theory. This approach is carefully examined by using different population analysis methods and comparing the intermolecular interactions resulting from this approach with those from the \emph{ab initio} Hartree-Fock calculations. Our numerics shows that the ferroelectric-paraelectric phase transition in solid NaNO$_2$ is triggered by rotation of the nitrite ions around the crystallographical c axis, in agreement with recent X-ray experiments [Gohda \textit{et al.}, Phys. Rev. B \textbf{63}, 14101 (2000)]. The crystal-field effects on the nitrite ion are also addressed. Remarkable internal charge-transfer effect is found.Comment: RevTeX 4.0, 11 figure

Calculating Casimir Energies in Renormalizable Quantum Field Theory

Quantum vacuum energy has been known to have observable consequences since 1948 when Casimir calculated the force of attraction between parallel uncharged plates, a phenomenon confirmed experimentally with ever increasing precision. Casimir himself suggested that a similar attractive self-stress existed for a conducting spherical shell, but Boyer obtained a repulsive stress. Other geometries and higher dimensions have been considered over the years. Local effects, and divergences associated with surfaces and edges have been studied by several authors. Quite recently, Graham et al. have re-examined such calculations, using conventional techniques of perturbative quantum field theory to remove divergences, and have suggested that previous self-stress results may be suspect. Here we show that the examples considered in their work are misleading; in particular, it is well-known that in two dimensions a circular boundary has a divergence in the Casimir energy for massless fields, while for general dimension $D$ not equal to an even integer the corresponding Casimir energy arising from massless fields interior and exterior to a hyperspherical shell is finite. It has also long been recognized that the Casimir energy for massive fields is divergent for $D\ne1$. These conclusions are reinforced by a calculation of the relevant leading Feynman diagram in $D$ and three dimensions. There is therefore no doubt of the validity of the conventional finite Casimir calculations.Comment: 25 pages, REVTeX4, 1 ps figure. Revision includes new subsection 4B and Appendix, and other minor correction

Local and Global Casimir Energies: Divergences, Renormalization, and the Coupling to Gravity

From the beginning of the subject, calculations of quantum vacuum energies or Casimir energies have been plagued with two types of divergences: The total energy, which may be thought of as some sort of regularization of the zero-point energy, $\sum\frac12\hbar\omega$, seems manifestly divergent. And local energy densities, obtained from the vacuum expectation value of the energy-momentum tensor, $\langle T_{00}\rangle$, typically diverge near boundaries. The energy of interaction between distinct rigid bodies of whatever type is finite, corresponding to observable forces and torques between the bodies, which can be unambiguously calculated. The self-energy of a body is less well-defined, and suffers divergences which may or may not be removable. Some examples where a unique total self-stress may be evaluated include the perfectly conducting spherical shell first considered by Boyer, a perfectly conducting cylindrical shell, and dilute dielectric balls and cylinders. In these cases the finite part is unique, yet there are divergent contributions which may be subsumed in some sort of renormalization of physical parameters. The divergences that occur in the local energy-momentum tensor near surfaces are distinct from the divergences in the total energy, which are often associated with energy located exactly on the surfaces. However, the local energy-momentum tensor couples to gravity, so what is the significance of infinite quantities here? For the classic situation of parallel plates there are indications that the divergences in the local energy density are consistent with divergences in Einstein's equations; correspondingly, it has been shown that divergences in the total Casimir energy serve to precisely renormalize the masses of the plates, in accordance with the equivalence principle.Comment: 53 pages, 1 figure, invited review paper to Lecture Notes in Physics volume in Casimir physics edited by Diego Dalvit, Peter Milonni, David Roberts, and Felipe da Ros

Molecular Dynamics Simulation of Nanoindentation-induced Mechanical Deformation and Phase Transformation in Monocrystalline Silicon

This work presents the molecular dynamics approach toward mechanical deformation and phase transformation mechanisms of monocrystalline Si(100) subjected to nanoindentation. We demonstrate phase distributions during loading and unloading stages of both spherical and Berkovich nanoindentations. By searching the presence of the fifth neighboring atom within a non-bonding length, Si-III and Si-XII have been successfully distinguished from Si-I. Crystallinity of this mixed-phase was further identified by radial distribution functions