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Structure of Molten Salts

Marie-Louise Saboungi, M. A. Howe, D. L. Price
1990 ECS Proceedings Volumes  
Different models and computational techniques, such as ran dom packing of structural units, the reference interaction site model, and reverse Monte Carlo are used to derive structural information at the  ...  A brief review of the structure of molten salts is given with special emphasis on structural features in reciprocal space.  ...  Kazuo Igarashi for kindly providing us with his x-ray diffraction results prior to publication, and Dr.  ... 
doi:10.1149/199017.0008pv fatcat:nkhgaucdizd25mouofbvoqhpna

Chapter 4. Neutron diffraction studies on liquids

G. W. Neilson, A. K. Adya
1997 Annual Reports Section C (Physical Chemistry)  
Chris Wormald for his help and expert advice on our molecular liquids, and Professor John Enderby for his enthusiastic support and insightful comments on many of the neutron results.  ...  Acknowledgements We thank our many colleagues to whose work we have referred in the preceding pages. We are particularly grateful to Dr.  ...  on structure derived from primitive model (PM) calculations.  ... 
doi:10.1039/pc093101 fatcat:ujaokvxuenfctoec32gsmw3tfm

Bioactive Sol-Gel Glasses at the Atomic Scale: The Complementary Use of Advanced Probe and Computer Modeling Methods

Jamieson K. Christie, Alastair N. Cormack, John V. Hanna, Richard A. Martin, Robert J. Newport, David M. Pickup, Mark E. Smith
2016 International Journal of Applied Glass Science  
Acknowledgements We thank our respective institutions for their support; the work undertaken in the UK was funded via EPSRC and STFC awards.  ...  The Ca-NBO and Ca-BO correlations have since been confirmed in the melt quench 45S5 analogue at ~2.33 and 2.75 Å using diffraction and computer modelling; as anticipated, the Ca-OH is absent in the melt  ...  Thus, from one experiment yielding a single data set -the structure factor from diffraction, say -one must attempt to extract three distinct distributions, the partial structure factors: this is, self-evidently  ... 
doi:10.1111/ijag.12196 fatcat:xdfsqya2ojcx5o3mpz4rwftp6i

Structure of superhard tungsten tetraboride: A missing link between MB2and MB12higher borides

Andrew T. Lech, Christopher L. Turner, Reza Mohammadi, Sarah H. Tolbert, Richard B. Kaner
2015 Proceedings of the National Academy of Sciences of the United States of America  
Here, we present a new crystallographic model of this compound based on refinement against time-of-flight neutron diffraction data.  ...  Contrary to previous X-ray-only structural refinements, there is strong evidence for the presence of interstitial arrangements of boron atoms and polyhedral bonding.  ...  Sven Vogel, Luke Deamon, and Helmut Reike at the Lujan Center of the Los Alamos National Laboratory for their help with neutron diffraction experiments; Dr.  ... 
doi:10.1073/pnas.1415018112 pmid:25733870 pmcid:PMC4371990 fatcat:fusvqjdvwbg5hpiokvxusgu3dq

8 Neutron and X-ray diffraction studies on complex liquids

G. W. Neilson, A. K. Adya, S. Ansell
2002 Annual Reports Section C (Physical Chemistry)  
In particular, the services of Drs Henry Fischer and Gabriel Cuello of the ILL, Marie Claire Bellissent Funel (LLB, Saclay), and Spencer Howells (ISIS) and A.Mazuelas, M.  ...  We also thank Professor John Enderby for his enthusiastic support and insightful comments on many of the neutron results. We acknowledge our co workers, Drs Phil Mason, Silvia Ramos, Oleg N.  ...  Most of the work referred to has been published during the past five years and the results derived from neutron diffraction studies follow on from those reported in a previous review in this series. 1  ... 
doi:10.1039/b111168j fatcat:x2dy4w72tzfynh3z7jmwwiv624

Structural and Thermodynamic Properties of Molten UCl3 and UCl3-MCl (M = Li, Na, K, and Cs) Systems

Ashok K. Adya, Haruaki Matsuura, Ryuzo Takagi, Leszek Rycerz, Marcelle Gaune-Escard
1999 ECS Proceedings Volumes  
All the investigated melts show a First Sharp Diffraction Peak at Q ~ 1 A'1 in the structure factor data.  ...  Neutron diffraction (ND) structural measurements on UCI3 and * UCI3 + (l-x) MCI (M = Li, Na, K, Cs) melts have been carried out.  ...  Fischer (ILL, France) for help with the neutron diffraction experiments, Prof. P. A. Madden and Mr. F.  ... 
doi:10.1149/199941.0341pv fatcat:gmlty7l4kbdolpjdvyptr4h4c4

Quasielastic neutron scattering and molecular dynamics simulation studies of the melting transition in butane and hexane monolayers adsorbed on graphite

K. W. Herwig, Z. Wu, P. Dai, H. Taub, Flemming Y. Hansen
1997 Journal of Chemical Physics  
This combination of techniques gives a microscopic picture of the melting process in these two monolayers which is consistent with earlier neutron diffraction experiments.  ...  Modeling of both the neutron and simulated hexane monolayer spectra below T m favors a plastic phase in which there is nearly isotropic rotational diffusion of the gauche molecules about their center of  ...  of the quasielastic spectra than is possible from modeling the neutron scattering data alone.  ... 
doi:10.1063/1.474881 fatcat:f256i5xf7fdhresgoogwi6e46m

Complex magnetic phases in polar tetragonal intermetallic NdCoGe_3 [article]

Binod K. Rai, Ganesh Pokharel, Hasitha Suriya Arachchige, Seung-Hwan Do, Qiang Zhang, Masaaki Matsuda, Matthias Frontzek, Gabriele Sala, V. Ovidiu Garlea, Andrew D. Christianson, Andrew F. May
2020 arXiv   pre-print
Neutron diffraction data reveal that the magnetic structures below T_N1 = 3.70 K and T_N2 = 3.50 K are incommensurate, with a ground state magnetic order that is incommensurate in all directions with the  ...  This manuscript reports on the anisotropic magnetism in the polar, tetragonal material NdCoGe_3 via thermodynamic and neutron diffraction measurements.  ...  These transitions are most clearly evident as peaks in the temperature-derivative of χ that is shown in Fig. 1(c) .  ... 
arXiv:2012.10499v1 fatcat:yowpmh2jijhohootmbkn25gdru

Extent and relevance of stacking disorder in "ice Ic"

W. F. Kuhs, C. Sippel, A. Falenty, T. C. Hansen
2012 Proceedings of the National Academy of Sciences of the United States of America  
By analyzing neutron diffraction data with our stacking-disorder model, we show that correlations between next-nearest layers are clearly developed, leading to marked deviations from a simple random stacking  ...  wide temperature range from about 120 K up to the melting point of ice.  ...  We also acknowledge a 3-y doctoral studentship from ILL (to C.S.). The study was financially supported by the Deutsche Forschungsgemeinschaft, Grant Ku920/11.  ... 
doi:10.1073/pnas.1210331110 pmid:23236184 pmcid:PMC3535660 fatcat:ygirtr7yuvgnlkysuze66n6y3q

Structural studies of copperIIoxalate complexes by EXAFS spectroscopy

A. Michalowicz, R. Fourme
1981 Acta Crystallographica Section A Foundations of Crystallography  
Spectra of model complexes with known structures Na2Cu(C204)2.2H20 and K2Cu(c 2 o 4 )2.2H 2 o were also obtained.  ...  Cu-C204-Cu-C204··· and the packing of nonparallel ribbons which was derived by Schmittler (Monatsber. Dtsch. Akad. ~liss. Berlin (1968), 10, 581) from powder X-ray diffraction patterns.  ...  Values of site-occupation parameters derived from the SR data (see belm.;) show greater precis- transform was computed with a Gaussian ~.  ... 
doi:10.1107/s0108767381090508 fatcat:ckaa5wk4mncivpmhzz6hq24b24

The high-pressure phase diagram of ammonia dihydrate

A. D. Fortes, I. G. Wood, M. Alfredsson, L. Vočadlo, K. S. Knight, W. G. Marshall, M. G. Tucker, F. Fernandez-Alonso
2007 High Pressure Research  
The authors also acknowledge the assistance of Helen Brand, Peter Grindrod, and Katherine Joy.  ...  ADF is funded by a Fellowship from the Particle Physics and Astronomy Research Council (PPARC), grant number PPA/P/S/2003/00247.  ...  Discussion In spite of the excellent powder neutron diffraction data collected from ADH phases II, III, and IV, it has not proven possible to index the diffraction patterns satisfactorily.  ... 
doi:10.1080/08957950701265029 fatcat:mevzxhktr5eodp3tsvlar66rqq

Order–disorder transition in monoclinic sulfur: a precise structural study by high-resolution neutron powder diffraction

W. I. F. David, R. M. Ibberson, S. F. J. Cox, P. T. Wood
2006 Acta Crystallographica Section B Structural Science  
High-resolution neutron powder diffraction has been used in order to characterize the order-disorder transition in monoclinic cyclo-octasulphur.  ...  Rapid data collection and the novel use of geometrically constrained refinements has enabled a direct and precise determination of the order parameter, based on molecular site occupancies, to be made.  ...  The complexity of the powder diffraction pattern is evident.  ... 
doi:10.1107/s0108768106039309 pmid:17108646 fatcat:itg745wqzbaipihfims7usz5xm

EXAFS studies of the structure of some amorphous compounds

P. Lagarde
1981 Acta Crystallographica Section A Foundations of Crystallography  
Spectra of model complexes with known structures Na2Cu(C204)2.2H20 and K2Cu(c 2 o 4 )2.2H 2 o were also obtained.  ...  Cu-C204-Cu-C204··· and the packing of nonparallel ribbons which was derived by Schmittler (Monatsber. Dtsch. Akad. ~liss. Berlin (1968), 10, 581) from powder X-ray diffraction patterns.  ...  Values of site-occupation parameters derived from the SR data (see belm.;) show greater precis- transform was computed with a Gaussian ~.  ... 
doi:10.1107/s0108767381090491 fatcat:5ryc2mikqfhsnh2f5rho5pt7ge

Average site-occupation in 3dtransition metal phases determined from conventional X-ray and synchrotron radiation diffraction data

H. L. Yakel
1981 Acta Crystallographica Section A Foundations of Crystallography  
Spectra of model complexes with known structures Na2Cu(C204)2.2H20 and K2Cu(c 2 o 4 )2.2H 2 o were also obtained.  ...  Cu-C204-Cu-C204··· and the packing of nonparallel ribbons which was derived by Schmittler (Monatsber. Dtsch. Akad. ~liss. Berlin (1968), 10, 581) from powder X-ray diffraction patterns.  ...  Spectra of model complexes with known structures Na2Cu(C204)2.2H20 and K2Cu(c 2 o 4 )2.2H 2 o were also obtained.  ... 
doi:10.1107/s0108767381090478 fatcat:4x3byyhnurfepdezfzbjku5ogm

Structural studies and polymorphism in amorphous solids and liquids at high pressure

Martin C. Wilding, Mark Wilson, Paul F. McMillan
2006 Chemical Society Reviews  
Various "two state" or "two species" models are used to understand the anomalous densification behaviour of liquids with melting curve maxima or regions of negative melting slope.  ...  Recent studies using advanced X-ray and neutron scattering methods combined with molecular dynamics simulations are now revealing the details of structural changes in polyamorphic systems as a function  ...  Future directions The structures of chemically complex liquids and glasses can be studied in detail if the partial structure factors can be determined either by neutron and X-ray diffraction techniques  ... 
doi:10.1039/b517775h pmid:17003901 fatcat:6nble4jdbfbvjhqajvkxxw7mya
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