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'Pseudopotentials' in keywords
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2001 (1)
1991 (1)
1Author    A. I. Melker, D. B. Mizandrontzev, V. V. SirotinkinRequires cookie*
 Abstract    a lc u la tio n o f E n e rg y C h a r a c te r is tic s o f P o in t D e fe c ts in bcc Iro n b y M o le c u la r D y n a m ic T e c h n iq u e The influence of the calculation procedure on the energy characteristics of vacancies and helium impurities in a-iron is considered. Calculations are performed with the help of long-range oscillating interatomic pair potentials found on the basis of a model pseudopotential approach. It is shown that for improving the convergence of the lattice sums one must introduce space windows. The best results were obtained with the Vashista-Singwi local-field correction and the modified window-modulation interatomic potential based on the Heine-Abarenkov pseudopotential with the Animalu formfactors. 
  Reference    Z. Naturforsch. 46a, 233—239 (1991); received August 6 1990 
  Published    1991 
  Keywords    Interatomic potentials, Pseudopotentials, Point defect Helium, Binding energy 
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 TEI-XML for    default:Reihe_A/46/ZNA-1991-46a-0233.pdf 
 Identifier    ZNA-1991-46a-0233 
 Volume    46 
2Author    O. Akinlade, Z. Badirkhan3, G. PastorebRequires cookie*
 Title    Thermodynamics and Structure of Liquid Metals from a New Consistent Optimized Random Phase Approximation  
 Abstract    We study thermodynamics and structural properties of several liquid metals to assess the validity of the generalized non-local model potential (GNMP) of Li et al. [J. Phys. F16, 309 (1986)]. By using a new thermodynamically consistent version of the optimized random phase approx­ imation (ORPA), especially adapted to continuous reference potentials, we improve our previous results obtained within the variational approach based on the Gibbs -Bogoliubov inequality. Hinging on the unified and very accurate evaluation of structure factors and thermodynamic quantities provided by the ORPA, we find that the GNMP yields satisfactory results for the alkali metals. Those for the polyvalent metals, however, point to a substantial inadequacy of the GNMP for high valence systems. 
  Reference    Z. Naturforsch. 56a, 605—612 (2001); received March 1 2001 
  Published    2001 
  Keywords    Liquid Metals, Liquid Structure, ORPA, Pseudopotentials, Thermodynamics 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0605.pdf 
 Identifier    ZNA-2001-56a-0605 
 Volume    56