AFLOW-SYM: Platform for the complete, automatic and self-consistent symmetry analysis of crystals

Determination of the symmetry profile of structures is a persistent challenge in materials science. Results often vary amongst standard packages, hindering autonomous materials development by requiring continuous user attention and educated guesses. Here, we present a robust procedure for evaluating the complete suite of symmetry properties, featuring various representations for the point-, factor-, space groups, site symmetries, and Wyckoff positions. The protocol determines a system-specific mapping tolerance that yields symmetry operations entirely commensurate with fundamental crystallographic principles. The self consistent tolerance characterizes the effective spatial resolution of the reported atomic positions. The approach is compared with the most used programs and is successfully validated against the space group information provided for over 54,000 entries in the Inorganic Crystal Structure Database. Subsequently, a complete symmetry analysis is applied to all 1.7$+$ million entries of the AFLOW data repository. The AFLOW-SYM package has been implemented in, and made available for, public use through the automated, $\textit{ab-initio}$ framework AFLOW.Comment: 24 pages, 6 figure

OGSA first impressions: a case study re-engineering a scientific applicationwith the open grid services architecture

We present a case study of our experience re-engineeringa scientific application using the Open Grid Services Architecture(OGSA), a new specification for developing Gridapplications using web service technologies such as WSDLand SOAP. During the last decade, UCL?s Chemistry departmenthas developed a computational approach for predictingthe crystal structures of small molecules. However,each search involves running large iterations of computationallyexpensive calculations and currently takes a fewmonths to perform. Making use of early implementationsof the OGSA specification we have wrapped the Fortranbinaries into OGSI-compliant service interfaces to exposethe existing scientific application as a set of loosely coupledweb services. We show how the OGSA implementationfacilitates the distribution of such applications across alarge network, radically improving performance of the systemthrough parallel CPU capacity, coordinated resourcemanagement and automation of the computational process.We discuss the difficulties that we encountered turning Fortranexecutables into OGSA services and delivering a robust,scalable system. One unusual aspect of our approachis the way we transfer input and output data for the Fortrancodes. Instead of employing a file transfer service wetransform the XML encoded data in the SOAP message tonative file format, where possible using XSLT stylesheets.We also discuss a computational workflow service that enablesusers to distribute and manage parts of the computationalprocess across different clusters and administrativedomains. We examine how our experience re-engineeringthe polymorph prediction application led to this approachand to what extent our efforts have succeeded

Geometry Optimization of Crystals by the Quasi-Independent Curvilinear Coordinate Approximation

The quasi-independent curvilinear coordinate approximation (QUICCA) method [K. N\'emeth and M. Challacombe, J. Chem. Phys. {\bf 121}, 2877, (2004)] is extended to the optimization of crystal structures. We demonstrate that QUICCA is valid under periodic boundary conditions, enabling simultaneous relaxation of the lattice and atomic coordinates, as illustrated by tight optimization of polyethylene, hexagonal boron-nitride, a (10,0) carbon-nanotube, hexagonal ice, quartz and sulfur at the $\Gamma$-point RPBE/STO-3G level of theory.Comment: Submitted to Journal of Chemical Physics on 7/7/0

Displacive model of deformation twinning in hexagonal close-packed metals. Case of the (90 deg, a) and (86 deg, a) extension twins in magnesium

A crystallographic displacive model is proposed for the extension twins in magnesium. It is based on a hard-sphere assumption previously used for martensitic transformations. The atomic displacements are established, and the homogeneous lattice distortion is analytically expressed as a continuous angular-distortive matrix that takes the usual form of shear when the distortion is complete. The calculations prove that a volume change of 3 percents occurs for the intermediate states and that the twinning plane, even if untilted and restored when the distortion is complete, is not fully invariant during the transient states. The crystallographic calculations also show that the (90 deg, a) twins observed in magnesium nano-pillars and the (86 deg, a) twins observed in bulk samples come from the same mechanism, the only difference being the existence of a slight obliquity angle (+/- 3.4 deg) required to reduce the strains in the latter case. Continuous features in the pole figures between the low-misoriented (86 deg, a) twin variants are expected; they are confirmed by EBSD maps acquired on a deformed magnesium single crystal. As the continuous mechanism of extension twinning is not a simple shear, a "virtual work" criterion using the value of the intermediate distortion matrix at the maximum volume change is proposed in place of the usual Schmid's law. It allows predicting the formation of extension twins for crystal orientations associated with negative Schmid factors.Comment: 41 pages, 12 figures, 1 Appendix with 3 figures, 6 Suppl. Material

Structure and morphology of ACEL ZnS:Cu,Cl phosphor powder etched by hydrochloric acid

© The Electrochemical Society, Inc. 2009. All rights reserved. Except as provided under U.S. copyright law, this work may not be reproduced, resold, distributed, or modified without the express permission of The Electrochemical Society (ECS). The archival version is available at the link below.Despite many researches over the last half century, the mechanism of ac powder electroluminescence remains to be fully elucidated and, to this end, a better understanding of the relatively complex structure of alternate current electroluminescence (ACEL) phosphors is required. Consequently, the structure and morphology of ZnS:Cu,Cl phosphor powders have been investigated herein by means of scanning electron microscopy (SEM) on hydrochloric acid-etched samples and X-ray powder diffraction. The latter technique confirmed that, as a result of two-stage firing during their synthesis, the phosphors were converted from the high temperature hexagonal (wurtzite) structure to the low temperature cubic (sphalerite) polymorph having a high density of planar stacking faults. Optical microscopy revealed that the crystal habit of the phosphor had the appearance of the hexagonal polymorph, which can be explained by the sphalerite pseudomorphing of the earlier wurtzite after undergoing the hexagonal to cubic phase transformation during the synthesis. SEM micrographs of the hydrochloric-etched phosphor particles revealed etch pits, a high density of planar stacking faults along the cubic [111] axis, and the pyramids on the (111) face. These observations were consistent with unidirectional crystal growth originating from the face showing the pyramids.EPSRC, DTI, and the Technology Strategy Board-led Technology Program

A study of the adhesion and cohesion of metals Second interim summary report, 9 Mar. 1966 - 9 Mar. 1967

Adhesion and cohesion efficiency of polycrystalline coppe