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RAS Chemistry & Material ScienceЖурнал физической химии Russian Journal of Physical Chemistry

  • ISSN (Print) 0044-4537
  • ISSN (Online) 3034-5537

On applicability of embedded atom model (EAM) potentials to liquid silicon and germanium

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PII
S0044453725010122-1
DOI
10.31857/S0044453725010122
Publication type
Article
Status
Published
Authors
D. K. Belashchenko
  • Affiliation: National University of Science and Technology (MISiS)
Volume/ Edition
Volume 99 / Issue number 1
Pages
122-134
Abstract
Potentials of the embedded atom model (EAM) for liquid silicon and germanium are proposed. The potentials are calculated from diffraction data using the Schommers algorithm and presented in the form of tables and piecewise continuous polynomials. Each pairwise contribution to the potential has a form close to a hard-sphere one with a step down. The properties of liquid Si and Ge at temperatures up to 2000 K are calculated, viz. the density, energy, bulk modulus, and self-diffusion coefficients. The agreement with the experiment is noted to be good. The bond direction is found to almost completely disappear after melting for ordinary densities of liquid Si and Ge. The bond direction is assumed to be able to appear at heating and when the density of melts is decreased by 2–3 times.
Keywords
жидкий кремний германий направленность связи плотность энергия сжимаемость самодиффузия
Date of publication
12.09.2025
Year of publication
2025
Number of purchasers
0
Views
12

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