Atom–atom force field for simulation of zirconia bulk, nanosheets and nanotubes

Результат исследований: Научные публикации в периодических изданияхстатья

5 Цитирования (Scopus)

Аннотация

The set of three pair atom–atom potentials for zirconia crystals and nano objects was developed. Besides Buckingham potential and Coulomb interaction, these force fields employ the additional functional forms: Fermi-Dirac, Inverse Gaussian or Morse potential. The developed force fields are capable to reproduce the structural, mechanical and thermodynamic properties of five zirconia phases: monoclinic, tetragonal, cubic, brookite and cotunnite with acceptable accuracy. The proposed force fields give monoclinic phase as a ground state structure and predict the correct energy ordering of the phases. The Raman and IR phonon frequencies, temperature dependencies of the thermodynamic properties of monoclinic and tetragonal zirconia are predicted in good and moderate agreement with the experimentally observed data and results of first-principles calculations. To test the transferability of proposed potentials, the zirconia-based nanosheets and nanotubes were simulated. Results of structure optimisation and calculation of the nanotubes’ strain energies are well compared with the corresponding data of the first-principles calculations.

Язык оригиналаанглийский
Страницы (с-по)886-899
Число страниц14
ЖурналMolecular Simulation
Том43
Номер выпуска12
DOI
СостояниеОпубликовано - 13 авг 2017

Предметные области Scopus

  • Химия (все)
  • Информационные системы
  • Химическая технология (все)
  • Моделирование и симуляция
  • Материаловедение (все)
  • Физика конденсатов

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