633 research outputs found
Structure determination of disordered materials from diffraction data
We show that the information gained in spectroscopic experiments regarding
the number and distribution of atomic environments can be used as a valuable
constraint in the refinement of the atomic-scale structures of nanostructured
or amorphous materials from pair distribution function (PDF) data. We
illustrate the effectiveness of this approach for three paradigmatic disordered
systems: molecular C60, a-Si, and a-SiO2 . Much improved atomistic models are
attained in each case without any a-priori assumptions regarding coordination
number or local geometry. We propose that this approach may form the basis for
a generalised methodology for structure "solution" from PDF data applicable to
network, nanostructured and molecular systems alike.Comment: 4 pages, 3 figures, set out as for PR
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CamGrid: Experiences in constructing a university-wide, Condor-based grid at the University of Cambridge
Proceedings of the 2004 UK e-Science All Hands Meeting, 31st August - 3rd September, Nottingham UKIn this article we describe recent work done in building a university-wide grid at the University of Cambridge based on the Condor middleware [1]. Once the issues of stakeholder concerns (e.g.
security policies) and technical problems (e.g. firewalls and private IP addresses) have been taken into account, a solution based on two separate Condor environments was decided on. The first of these is a single large pool administered centrally by the University Computing Service (UCS) and
the second a federated service of flocked Condor pools belonging to various departments and run over a Virtual Private Network (VPN). We report on the current status of this ongoing work
Simulation study of pressure and temperature dependence of the negative thermal expansion in Zn(CN)(2)
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Negative thermal expansion of cubic silicon dicarbodiimide, Si(NCN)2, studied by ab initio lattice dynamics
Structural phase transitions in malononitrile, CH<sub>2</sub>(CN)<sub>2</sub>:crystal structure of the δ phase by neutron powder diffraction, and <i>ab initio </i>calculations of the structures and phonons of the α and δ phases
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