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'Computer Simulation' in keywords Facet   Publication Year 1998  [X]
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1Author    E. A. Kravchenko, V. G. Orlov, SuanHai Fam, YuF. KarginRequires cookie*
 Title    Bi NQR and Magnetic Properties of Bismuth Oxide-Based Compounds  
 Abstract    The NQR line shapes of 209 Bi in the a-Bi 2 0 3 -based mixed oxides Bi 2 0 3 • 2M 2 0 3 (M = Al, Ga). Bi 2 0 3 • 3Ge0 2 , and 2Bi 2 0 3 • 3Ge0 2 are recorded in zero and weak magnetic fields (// ext < 500 Oe) and compared with the results of computer simulation. Splittings and line shape asymmetry, exhibited by the resonances, suggest that internal magnetic fields, similar to those earlier reported for a-Bi 2 0 3 and Bi 3 0 4 Br, may exist in these compounds. In the spectra of single crystal Bi 4 Ge 3 0 12 , the line multiplicity in external magnetic fields is higher than simulated, which might results from domains in the crystal. In external magnetic fields a notable increase in the line intensity was observed, the effect depend-ing on the mutual orientation of the EFG axes and the fields perturbing the nuclear spin system. 
  Reference    Z. Naturforsch. 53a, 504—513 (1998); received January 26 1998 
  Published    1998 
  Keywords    209 Bi NQR, Internal Magnetic Field, Line Shape, Applied Magnetic Field, Computer Simulation 
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 TEI-XML for    default:Reihe_A/53/ZNA-1998-53a-0504.pdf 
 Identifier    ZNA-1998-53a-0504 
 Volume    53 
2Author    AshokK. Adya, Ryuzo Takagi, Marcelle Gaune-EscardRequires cookie*
 Title    Unravelling the Internal Complexities of Molten Salts  
 Abstract    Much experimental and theoretical effort has gone into revealing the internal complexities of molten salts for the past two decades. In this paper we shall show how neutron diffraction and computer sim-ulation techniques have helped in gaining a better understanding of these systems at the microscopic level. Firstly, a short review on the structure of molten halide systems as revealed by these techniques will be presented. Complementarity of using X-rays with neutrons and, some recent results on the struc-ture of molten DyCl 3 obtained by combining neutron and X-ray diffraction with molecular dynamic simulations will be discussed. Neutron diffraction isotopic substitution techniques have played an im-portant role in elucidating the interatomic structure of a diversity of molten salts. Pair distribution func-tions (PDFs), determined for a number of 1:1 and 2 :1 halide melts, provided theorists with a critical test of their model potentials. It is now clear that for 1:1 molten systems theoretical models based on Fumi-Tosi potentials can adequately describe many of the structural features. Nevertheless, the chal-lenge is two fold: (i) to determine real interatomic potentials for 2:1 and 3 :1 molten systems capable of reproducing not only the microscopic structural details obtained at the partial PDF, g a ß (r) level, but also their macroscopic behaviour and, (ii) to characterise the structure in binary molten salt mixtures. 
  Reference    Z. Naturforsch. 53a, 1037—1048 (1998); received November 18 1998 
  Published    1998 
  Keywords    Molten Salts, Structure, Neutron and X-ray Diffraction, Computer Simulations, Liquid State Structural Theory, Molten Halides 
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 TEI-XML for    default:Reihe_A/53/ZNA-1998-53a-1037.pdf 
 Identifier    ZNA-1998-53a-1037 
 Volume    53