The Geometry of Niggli Reduction I: The Boundary Polytopes of the Niggli Cone

Correct identification of the Bravais lattice of a crystal is an important step in structure solution. Niggli reduction is a commonly used technique. We investigate the boundary polytopes of the Niggli-reduced cone in the six-dimensional space G6 by algebraic analysis and organized random probing of regions near 1- through 8-fold boundary polytope intersections. We limit consideration of boundary polytopes to those avoiding the mathematically interesting but crystallographically impossible cases of 0 length cell edges. Combinations of boundary polytopes without a valid intersection in the closure of the Niggli cone or with an intersection that would force a cell edge to 0 or without neighboring probe points are eliminated. 216 boundary polytopes are found: 15 5-D boundary polytopes of the full G6 Niggli cone, 53 4-D boundary polytopes resulting from intersections of pairs of the 15 5-D boundary polytopes, 79 3-D boundary polytopes resulting from 2-fold, 3-fold and 4-fold intersections of the 15 5-D boundary polytopes, 55 2-D boundary polytopes resulting from 2-fold, 3-fold, 4-fold and higher intersections of the 15 5-D boundary polytopes, 14 1-D boundary polytopes resulting from 3-fold and higher intersections of the 15 5-D boundary polytopes. All primitive lattice types can be represented as combinations of the 15 5-D boundary polytopes. All non-primitive lattice types can be represented as combinations of the 15 5-D boundary polytopes and of the 7 special-position subspaces of the 5-D boundary polytopes. This study provides a new, simpler and arguably more intuitive basis set for the classification of lattice characters and helps to illuminate some of the complexities in Bravais lattice identification. The classification is intended to help in organizing database searches and in understanding which lattice symmetries are "close" to a given experimentally determined cell

The Geometry of Niggli Reduction II: BGAOL -- Embedding Niggli Reduction

Niggli reduction can be viewed as a series of operations in a six-dimensional space derived from the metric tensor. An implicit embedding of the space of Niggli-reduced cells in a higher dimensional space to facilitate calculation of distances between cells is described. This distance metric is used to create a program, BGAOL, for Bravais lattice determination. Results from BGAOL are compared to the results from other metric-based Bravais lattice determination algorithms

Converting three-space matrices to equivalent six-space matrices for Delone scalars in S6.

The transformations from the primitive cells of the centered Bravais lattices to the corresponding centered cells have conventionally been listed as three-by-three matrices that transform three-space lattice vectors. Using those three-by-three matrices when working in the six-dimensional space of lattices represented as Selling scalars as used in Delone (Delaunay) reduction, one could transform to the three-space representation, apply the three-by-three matrices and then back-transform to the six-space representation, but it is much simpler to have the equivalent six-by-six matrices and apply them directly. The general form of the transformation from the three-space matrix to the corresponding matrix operating on Selling scalars (expressed in space S6) is derived, and the particular S6matrices for the centered Delone types are listed. (Note: in his later publications, Boris Delaunay used the Russian version of his surname, Delone.)

Heat capacity mapping mission project HCM-051

There are no author-identified significant results in this report

An Invertible Seven-Dimensional Dirichlet Cell Characterization of Lattices

Characterization of crystallographic lattices is an important tool in structure solution, crystallographic database searches and clustering of diffraction images in serial crystallography. Characterization of lattices by Niggli-reduced cells (based on the three shortest non-coplanar lattice edge vectors) or by Delaunay-reduced cells (based on four edge vectors summing to zero and all meeting at obtuse or right angles) are commonly used. The Niggli cell derives from Minkowski reduction. The Delaunay cell derives from Selling reduction. All are related to the Wigner-Seitz (or Dirichlet, or Voronoi) cell of the lattice, which consists of the points at least as close to a chosen lattice point than they are to any other lattice point. Starting from a Niggli-reduced cell, the Dirichlet cell is characterized by the planes determined by thirteen lattice half-edges: the midpoints of the three Niggli cell edges, the six Niggli cell face diagonals and the four body-diagonals, but seven of the edge lengths are sufficient: three edge lengths, the three shorter of each pair of face-diagonal lengths and the shortest body-diagonal length, from which the Niggli-reduced cell may be recovered.Comment: 29 pages, 2 figure

The Higher-Order Prover Leo-II.

Leo-II is an automated theorem prover for classical higher-order logic. The prover has pioneered cooperative higher-order-first-order proof automation, it has influenced the development of the TPTP THF infrastructure for higher-order logic, and it has been applied in a wide array of problems. Leo-II may also be called in proof assistants as an external aid tool to save user effort. For this it is crucial that Leo-II returns proof information in a standardised syntax, so that these proofs can eventually be transformed and verified within proof assistants. Recent progress in this direction is reported for the Isabelle/HOL system.The Leo-II project has been supported by the following grants: EPSRC grant EP/D070511/1 and DFG grants BE/2501 6-1, 8-1 and 9-1.This is the final version of the article. It first appeared from Springer via http://dx.doi.org/10.1007/s10817-015-9348-y

Survey of highly non-Keplerian orbits with low-thrust propulsion

Celestial mechanics has traditionally been concerned with orbital motion under the action of a conservative gravitational potential. In particular, the inverse square gravitational force due to the potential of a uniform, spherical mass leads to a family of conic section orbits, as determined by Isaac Newton, who showed that Kepler‟s laws were derivable from his theory of gravitation. While orbital motion under the action of a conservative gravitational potential leads to an array of problems with often complex and interesting solutions, the addition of non-conservative forces offers new avenues of investigation. In particular, non-conservative forces lead to a rich diversity of problems associated with the existence, stability and control of families of highly non-Keplerian orbits generated by a gravitational potential and a non-conservative force. Highly non-Keplerian orbits can potentially have a broad range of practical applications across a number of different disciplines. This review aims to summarize the combined wealth of literature concerned with the dynamics, stability and control of highly non-Keplerian orbits for various low thrust propulsion devices, and to demonstrate some of these potential applications

Spectroscopy of new brown dwarf members of rho Ophiuchi and an updated initial mass function

To investigate the universality hypothesis of the initial mass function in the substellar regime, the population of the rho Ophiuchi molecular cloud is analysed by including a new sample of low-mass spectroscopically confirmed members. To that end, we have conducted a large spectroscopic follow-up of young substellar candidates uncovered in our previous photometric survey. The spectral types and extinction were derived for a newly found population of substellar objects, and its masses estimated by comparison to evolutionary models. A thoroughly literature search was conducted to provide an up-to-date census of the cluster, which was then used to derive the luminosity and mass functions, as well as the ratio of brown dwarfs to stars in the cluster. These results were then compared to other young clusters. It is shown that the study of the substellar population of the rho Ophiuchi molecular cloud is hampered only by the high extinction in the cluster ruling out an apparent paucity of brown dwarfs. The discovery of 16 new members of rho Ophiuchi, 13 of them in the substellar regime, reveals the low-mass end of its population and shows the success of our photometric candidate selection with the WIRCam survey. The study of the brown dwarf population of the cluster reveals a high disk fraction of 76 (+5-8)%. Taking the characteristic peak mass of the derived mass function and the ratio of brown dwarfs to stars into account, we conclude that the mass function of rho Ophiuchi is similar to other nearby young clusters.Comment: Accepted to A&A (30 December 2011); v2 includes language editin