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Computer simulation of the structure of liquid nickel tellurides from diffraction data

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Abstract

Computer simulations of liquid NiTe and NiTe2 from available diffraction data are carried out using the reverse Monte Carlo method and Schommers and BELION algorithms. The simulated partial pair correlation functions are in satisfactory agreement with diffraction data, but the standard deviations for NiTe cannot be reduced to an acceptable level (0.03–0.04) because the diffraction data for NiTe are atypical of partially ionic systems. The Ni-Ni distance in liquid NiTe is shorter than the Ni-Te distance owing to the deep minimum in the non-Coulombic contribution to the Ni-Ni pair potential. The potential energy of liquid NiTe passes through a minimum at a charge on nickel ions of 1.80, and that of liquid NiTe2, at a charge of 0.50. Both tellurides have a loose structure with spacious pores. The self-diffusion coefficients of Ni and Te are on the order of 10−5 cm2/s, typical of liquids.

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Authors and Affiliations

  1. Moscow Institute of Steel and Alloys (Technological University), Leninskii pr. 4, Moscow, 119049, Russia

    D. K. Belashchenko

  2. School of Materials Science and Engineering, University of New South Wales, Sydney, 2052, Australia

    O. I. Ostrovski

Authors
  1. D. K. Belashchenko
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  2. O. I. Ostrovski
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Original Russian Text © D.K. Belashchenko, O.I. Ostrovski, 2006, published in Neorganicheskie Materialy, 2006, Vol. 42, No. 3, pp. 363–372.

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Belashchenko, D.K., Ostrovski, O.I. Computer simulation of the structure of liquid nickel tellurides from diffraction data. Inorg Mater 42, 316–325 (2006). https://doi.org/10.1134/S0020168506030186

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