The difficulty of calculating the ambient properties of molecular crystals, such as the explosive PETN, has long hampered much needed computational investigations of these materials. One reason for the shortcomings is that the exchange-correlation functionals available for Density Functional Theory (DFT) based calculations do not correctly describe the weak intermolecular van der Waals' forces present in molecular crystals. However, this weak interaction also poses other challenges for the computational schemes used. We will discuss these issues in the context of calculations of lattice constants and structure of PETN with a number of different functionals, and also discuss if these limitations can be circumvented for studies at non-ambient conditions.
In an effort to better understand the structural changes occurring during hydrogen loading of erbium target materials, we have performed D{sub 2} loading of erbium metal (powder) with simultaneous neutron diffraction analysis. This experiment tracked the conversion of Er metal to the {alpha} erbium deuteride (solid-solution) phase and then on to the {beta} (fluorite) phase. Complete conversion to ErD{sub 2.0} was accomplished at 10 Torr D{sub 2} pressure with deuterium fully occupying the tetrahedral sites in the fluorite lattice. Increased D{sub 2} pressure (up to 500 Torr at 450 C) revealed {approx}10 % deuterium occupation of the octahedral sites. Subsequent vacuum pumping of the sample at 450 C removed octahedral site occupancy while maintaining tetrahedral deuterium occupancy, thereby yielding stoichiometric ErD{sub 2.0} {beta} phase.
Sandia National Laboratories has cradle to grave responsibility for all neutron generators in the US nuclear weapons stockpile. As such, much research effort is exerted to develop a comprehensive understanding of all the major components of a neutron generator. One of the key components is the tritium containing target. The target is a thin metal tritide film. Sandia's research into metal tritides began in the early 1960's with a collaboration with the Denver Research Institute (DRI) and continues to this day with a major in house research effort. This document is an attempt to briefly summarize what is known about the aging of erbium tritide and to review the major publications conducted at Sandia in FY 07. First, a review of our knowledge of helium in erbium tritide will be presented. Second, executive summaries of the six major SAND reports regarding neutron tube targets published in FY07 by Department 2735, the Applied Science and Technology Maturation Department, and research partners are presented.
In this work, we examine the formation energies of interstitials in semiconductors obtained with four different pure functionals. Explicitely we investigate three silicon self-interstitials. All functionals give the same trend among those interstitials; the lowest energy being for formation of the <110>-split, somewhat higher energy for the formation of the hexagonal interstitial, while highest energy among the three is obtained for the meta-stable tetragonal configuration. However, the value for the formation energy for a specific interstitial differs substantially in calculations using different functionals. It is shown that the main contribution to these differences is stemming from the functionals different surface intrinsic errors. We also discuss the puzzle that the values obtained with the surface intrisic error free AM05 functional (Armiento and Mattsson, Phys. Rev. B 72, 085108 (2006)) gives values substantially lower than Quantum Monte Carlo results
Heterogeneous chemical reactions occurring at a gas/surface interface are fundamental in a variety of important applications, such as combustion, catalysis, chemical vapor deposition and plasma processing. Detailed simulation of these processes may involve complex, coupled fluid flow, heat transfer, gas-phase chemistry, in addition to heterogeneous reaction chemistry. This report documents the Surfkin program, which simulates the kinetics of heterogeneous chemical reactions. The program is designed for use with the Chemkin and Surface Chemkin (heterogeneous chemistry) programs. It calculates time-dependent or steady state surface site fractions and bulk-species production/destruction rates. The surface temperature may be specified as a function of time to simulate a temperature-programmed desorption experiment, for example. This report serves as a user's manual for the program, explaining the required input and format of the output. Two detailed example problems are included to further illustrate the use of this program.