Structural investigations of liguiids and amorphous solids by diffraction and computer modelling  Page description

Help  Print 
Back »
 

Details of project

  
Identifier
48580
Type K
Principal investigator Pusztai, László
Title in Hungarian Folyadékok és amorf anyagok szerkezetvizsgálata diffrakcióval és számítógépes modellezéssel
Title in English Structural investigations of liguiids and amorphous solids by diffraction and computer modelling
Panel Physics 1
Department or equivalent Neutron Physics Dept. (Research Institute for Solid State Physics and Optics Hung. Acad. Sci.)
Participants Fábián, Margit
Harsányi, Ildikó
Jóvári, Pál
Mészáros, György
Sváb, Erzsébet
Temleitner, László
Starting date 2005-01-01
Closing date 2009-06-30
Funding (in million HUF) 13.650
FTE (full time equivalent) 0.00
state closed project





 

Final report

  
Results in Hungarian
Folyadékok és amorf anyagok atomi szintű szerkezetét határoztuk meg neutron- és röntgendiffrakciós, valamint röntgen-abszorpciós (EXAFS) kísérletekkel. A Reverse Monte Carlo (RMC) számítógépes modellezési eljárás segítségével olyan 3 dimenziós, több ezer atomot tartalmazó szerkezeteket generáltunk, amelyek teljes mértékben (azaz a kísérleti hibán belül) konzisztensek voltak a felsorolt kísérleti adatok mindegyikével. A vázolt procedúra-sorozat ('protokoll') több, egymástól néha meglehetősen eltérő folyadék és amorf anyag szerkezetének megértését tette lehetővé a korábbiakban elképzelhetetlen részletességgel és bizonyossággal. E rövid összefoglalóba csak néhány példa említése fér: tetraéder alakú molekulákból álló folyadékokban (pl. szén-tetraklorid) a molekulák orientációs korrelációit tisztáztuk; vizes elektrolitoldatokban rögzítettük a diffrakciós adatok által megengedett koordinációs számokat és a hidrátszférákat jellemző szög-korrelációkat; a DVD-technológia alapjául szolgáló germánium-antimon-tellúr amorf ötvözet szerkezetét elsőként sikerült részletekbe menően tisztázni. A támogatott kutatómunka több mint 40, referált nemzetközi folyóiratban megjelent közleményt eredményezett, amelyek összesített impakt faktora meghaladja a 90-et (azaz 1 impakt-faktor pont 'egységára' kb. 150 eFt volt).
Results in English
The atomic level structure of liquids and amorphous materials have been determined by neutron and X-ray diffraction, as well as X-ray absorption (EXAFS) experiments. By means of the Reverse Monte Carlo (RMC) computer modelling teachnique, 3 dimensional structures (containing thousands of particles) have been generated that were fully consistent (within experimental errors) with all of the aformentioned experimental data. The series of procedures ('protocol') outlined above made it possible to understand the structure of various (sometimes, rather different) liquids and amorphous materials at an unprecedented level and certainty. Only a few representative examples can be mentioned in such a short summary: we were able to clarify correlations between molecular orientations in liquids containing tethedral molecules (such as carbon tatrachloride); for some aqueous elctrolyte solutions, we have determined the range of coordinations numbers and angular corrrelations that are allowed by diffraction data; the structure of germanium-antimony-tellurium amorphous alloy that forms tha basis of DVD technology could be determined to fine details. The reserach supported by the present OTKA grant resulted in more than 40 publications in referred international scientific journals, with a cumulative impact factor that exceeds 90 (that is, the 'unit price' of 1 impact factor point was about 150 kHUF).
Full text https://www.otka-palyazat.hu/download.php?type=zarobeszamolo&projektid=48580
Decision
Yes





 

List of publications

  
Harsányi Ildikó, Pusztai László: On the structure of aqueous LiCl solutions, The Journal of Chemical Physics, 122, 124512-6, 2005
Pusztai László, Kugler Sándor: Comparison of the structures of evaporated and ion-implanted amorphous silicon samples, Journal of Physics: Condensed Matter 17, 2617-2624, 2005
Ivan Kaban, Jóvári Pál, Walter Hoyer: Partial pair correlation functions of amorphous and liquid Ge15Te85, Journal of Optoelectronics and Advanced Materials, 7, 1977-1981, 2005
K. Saksl, Jóvári Pál, H. Franz, Q.S. Zeng, J.F. Liu, J.Z. Jiang: Atomic structure of Al89La6Ni5 metallic glass, Journal of Physics: Condensed Matter, 18, 7579-7592, 2006
Harsányi Ildikó, Pusztai László, Jean-Cristophe Soetens, Philippe A. Bopp: Molecular Dynamics simulations of aqueous RbBr-solutions over the entire solubility range at room temperature, Journal of Molecular Liquids, 129, 80-85, 2006
Jóvári Pál, Pusztai László: Structural changes in liquid selenium with increasing temperature, Journal of Molecular Liquids, 129, 115-119, 2006
Pusztai László, Robert L. McGreevy: On the structure of simple molecular liquids SbCl5 and WCl6, Journal of Chemical Physics, 125, 044508/1-7, 2006
Ivan Kaban, Jóvári Pál, Walter Hoyer, Robert G. Delaplane, Anders Wannberg: Structural studies on Te-rich Ge-Te melts, Journal of Physics: Condensed Matter, 18, 2749-2760, 2006
Harsányi Ildikó, Jóvári Pál, Mészáros György, Pusztai László, Philippe A. Bopp: Neutron and X-ray diffraction studies of aqueous rubidium bromide solutions, Journal of Molecular Liquids, 131-132, 60-64, 2007
Temleitner László, Pusztai László: Investigation of the structural disorder in ice Ih using neutron diffraction and Reverse Monte Carlo modelling, The Physics and Chemistry of Ice (Ed.: W.F. Kuhs, Cambridge University Press, UK, 2007), pp. 593-600, 2007
Temleitner László, Pusztai László: Orientational correlations in liquid, supercritical and gaseous carbon dioxide, J. Phys.: Condens. Matter; 19, 335203/1-12, 2007
Temleitner László, Pusztai László, Werner Schweika: The structure of liquid water by polarized neutron diffraction and reverse Monte Carlo modelling, J. Phys.: Condens. Matter; 19, 335207/1-12, 2007
Harsányi Ildikó, Pusztai László: Hydration of ions in aqueous RbCl solutions, J. Phys.: Condens. Matter; 19, 335208/1-12, 2007
Pothoczki Szilvia, Pusztai László, Shinji Kohara: The structure of liquid iodomethane, CH3I/CD3I, J. Phys.: Condens. Matter; 19, 335204/1-9, 2007
Barbara J. Gabrys, Pusztai László, David G. Pettifor: On the structure of liquid phosphorous tribromide (PBr3), J. Phys.: Condens. Matter; 19, 335205/1-10, 2007
Takashi Arai, Pusztai László, Robert McGreevy: Polyanions in molten KPb—a paradox explained?, J. Phys.: Condens. Matter; 19, 335202/1-10, 2007
Gereben Orsolya, Pusztai László, Robert McGreevy: Development of the time-dependent reverse Monte Carlo simulation, RMCt, J. Phys.: Condens. Matter; 19, 335223/1-22, 2007
Gereben Orsolya, Jóvári Pál, Temleitner László, Pusztai László: A new version of the RMC++ Reverse Monte Carlo programme, aimed at investigating the structure of covalent glasses, J. Optoel. Advanced Mater.; 9, 3021-3027, 2007
Gruner S, Kaban I, Jóvári Pál, Kehr M, Hoyer W, Delaplane RG, Popescu M: Atomic structure of As25Si40Te35 glass, J. Phys.: Condensed Matter, 19, 335210/1-9, 2007
Fábián Margit, Jóvári Pál, Sváb Erzsébet, Mészáros György, Proffen Th, Veress E: Network structure of 0.7SiO2-0.3Na2O glass from neutron and x-ray diffraction and RMC modelling, J. Phys.: Condensed Matter, 19, 335209/1-11, 2007
Petkova T, Petkov P, Jóvári Pál, Kaban I, Hoyer W, Schöps A, Webb A, Beuneu B: Structural studies on AsSe–AgI glasses, J. Non-Cryst. Solids, 353, 2045-2051, 2007
Kaban I, Hoyer W, Il’inskii A, Shpak A, Jóvári Pál: Temperature-dependent structural changes in liquid Ge15Te85, J. Non-Cryst. Solids, 353, 1802-1807, 2007
Kaban I, Jóvári Pál, Hoyer W, Welter E: Determination of partial pair distribution functions in amorphous Ge15Te85 by simultaneous RMC simulation of diffraction and EXAFS data, J. Non-Cryst. Solids, 353, 2474-2478, 2007
Jóvári Pál, Kaban I, Steiner J, Beuneu B, Schöps A, Webb A: ’Wrong bonds' in sputtered amorphous Ge2Sb2Te5, J. Phys.: Condensed Matter, 19, 335212/1-9, 2007
Kaban I, Gruner S, Hoyer W, Jóvári Pál, Delaplane RG, Wannberg A: Experimental and RMC simulation study of liquid Cu6Sn5, J. Non-Cryst. Solids, 353, 3027-3031, 2007
Jóvári Pál, Saksl K, Pryds N, Lebech B, Bailey NP, Mellergård A, Delaplane RG, Franz H: Atomic structure of glassy Mg60Cu30Y10 investigated with EXAFS, x-ray and neutron diffraction, and reverse Monte Carlo simulations, Phys. Rev. B 76, 054208/1-8, 2007
L. Pusztai, I. Harsányi, H. Dominguez, O. Pizio: Assessing the level of consistency between diffraction experiments and interaction potentials: A combined molecular dynamics (MD) and Reverse Monte Carlo (RMC) approach, Chem. Phys. Letts. 457, pp. 96-102, 2008
L. Temleitner, L. Pusztai, Y. Akahama, H. Kawamura, S. Kohara, Y. Ohishi, M. Takata: Orientational correlations in high-pressure fluid oxygen and nitrogen, Phys. Rev. B 78, 014205/1-6, 2008
L. Pusztai, Sz. Pothoczki, S. Kohara: Orientational correlations in molecular liquid SnI4, J. Chem. Phys. 129, 064509/1-4, 2008
L. Pusztai, O. Pizio, S. Sokolowski: Comparison of interaction potentials of liquid water with respect to their consistency with neutron diffraction data of pure heavy water, J. Chem. Phys., 129 184103, 2008
P Jóvári, I. Kaban, J Steiner, B Beuneu, A Schöps and A Webb: Local order in amorphous Ge2Sb2Te5 and GeSb2Te4, Phys. Rev. B77 035202, 2008
P. Jóvári, S. N. Yannopoulos, I. Kaban, A. Kalampounias, I. Lishchynskyy, B. Beuneu, O. Kostadinova, E. Welter, and A. Schöps: Structure of AsxTe100−x (20<=x<=60) glasses investigated with x-ray absorption fine structure, x-ray and neutron diffraction, and reverse Monte Carlo simulation, J. Chem. Phys. 129 214502, 2008
Sz. Pothoczki, L. Pusztai: Molecular liquid TiCl4 and VCl4: Two substances, one structure ?, J. Mol. Liq.145, pp. 38-40, 2009
Sz. Pothoczki, L. Temleitner, P. Jóvári, S. Kohara, L. Pusztai: Nanometer range correlations between molecular orientations in liquids of molecules with perfect tetrahedral shape: CCl4, SiCl4, GeCl4 and SnCl4, J. Chem. Phys., 130 064503, 2009
R. Vácha, T. Megyes, I. Bakó, L. Pusztai, P. Jungwirth: Benchmarking polarizable molecular dynamics simulations of aqueous sodium hydroxide by diffraction measurements, Journal of Physical Chemistry A113 4022-4027, 2009
L. Pusztai, H. Dominguez, O. Pizio, S. Sokolowski: Detailed structural analysis of a 2 molal aqueous rubidium bromide solution : A combined molecular dynamics and Reverse Monte Carlo approach, J. Mol. Liq., 147, pp. 52-55, 2009
Viktória Mile, Laszlo Pusztai, Hector Dominguez, and Orest Pizio: Understanding the Structure of Aqueous Cesium Chloride Solutions by Combining Diffraction Experiments, Molecular Dynamics Simulations, and Reverse Monte Carlo Modeling, J. Phys. Chem B, in press (available on the JPCB website), 2009
K. Ohara, Y. Kawakita, L. Temleitner, L. Pusztai, S. Kohara, A. Jono, H. Shimakura, N. Inoue, S. Takeda: Structural analysis of Lithium Lanthanum Titanate with perovskite structure, Physica Status Solidi: C 6, 1004-1007, 2009
O. Pizio, L. Pusztai, Z. Sokolowska, S. Sokolowski: Solvation force between surfaces modified by tethered chains: a density functional approach, J. Chem. Phys. 130, 13401/1-10, 2009
I. Kaban, P. Jóvári, M. Stoica, J. Eckert, W. Hoyer, and B. Beuneu: Topological and chemical ordering in Co43Fe20Ta5.5B31.5 metallic glass, Phys. Rev. B79 212201, 2009
N. Mattern, P. Jóvári, I. Kaban, S. Gruner, A. Elsner, V. Kokotin, H. Franz, B. Beuneu, J. Eckert: Short-range order of Cu–Zr metallic glasses, J. Alloys and Compounds doi:10.1016/j.jallcom.2009.05.111 (in press), 2009
Jóvári, P.,Kaban, I: Structural study of multicomponent glasses by the reverse Monte Carlo simulation technique, Chapter 3, pp. 123-130 in "Nanostructured Materials for Advanced technological Applications, Eds.: J. P Reithmaier et al.; Springer Netherlands, Dordrecht, 2009
Kaban I., Hoyer, W., Jóvári, P., Petkova, T., Stoilova, A., Schöps, A., Bednarcik, J., Beuneu, B: Atomic structure of As34Se51Ag15 and As34Te51Ag15 glasses studied with XRD, ND and EXAFS and modeled with RMC, Chapter 5.5, pp. 341-351 in "Nanostructured Materials for Advanced technological Applications, Eds.: J. P Reithmaier et al.; Springer Netherlands, Dordrecht, 2009
I Kaban, P. Jóvári, T Wagner, M Frumar, S Stehlik, M Bartos, W Hoyer, B Beuneu, MA Webb: Atomic structure of As2S3–Ag chalcogenide glasses, J. Phys. Condensed Matter., közlésre elfogadva, 2009
P. Jóvári, B. Bureau, I. Kaban, V Nazabal, B. Beuneu, U. Rütt: The structure of As3Se5Te2 infrared optical glass, J. Alloys and Compounds, közlésre elfogadva, 2009



Back »