Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials. Founded at 2009

Effect of Nosé-Hoover thermostat on structural transformations in ternary Ti-Al-V nanoparticles

P.M. Ershov, A.Yu.. Kolosov, V.S. Myasnichenko, D.R. Zorin, A.D. Belozersky, D.N. Sokolov, N.Yu.. Sdobnyakov

Tver State University

DOI: 10.26456/pcascnn/2025.17.399

Original article

Abstract: An important criterion for verifying atomistic simulation results is not only the appropriate selection of the interatomic interaction potential and its parameters, but also the choice of thermostating methodology. This paper attempts to qualitatively assess the impact of the thermostat selection when modeling structural transformations in ternary Ti-Al-V nanoparticles. Two thermostats were used as basic ones: the Andersen thermostat and a soft stochastic thermostat, which is a Nose-Hoover thermostat with the addition of random noise to improve ergodicity. It was found that both thermostats, under the same simulation conditions for nanoparticles of the ternary Ti6Al4V alloy, predict similar structural transformations using different cooling rates (from 0,2 K/ps to 100 K/ps): at low rates, local FCC and HCP phases dominate, while with increasing cooling rate, the proportion of identifiable crystalline phases gradually decreases, and nuclei of icosahedral symmetry appear. The obtained patterns of structural transformations are reflected in the behavior of the temperature dependence of the potential part of the specific internal energy, which is used to identify the crystallization temperature. Furthermore, it was found that the values of the specific internal energies (per atom) are in good agreement.

Keywords: molecular dynamics method, tight-binding potential, ternary Ti-Al-V nanoparticles, structure formation, thermostating, crystallization

  • Pavel M. Ershov – Researcher, General Physics Department, Tver State University
  • Andrei Yu.. Kolosov – Ph. D., Researcher, General Physics Department, Tver State University
  • Vladimir S. Myasnichenko – Researcher, General Physics Department, Tver State University
  • Danila R. Zorin – 2nd year graduate student, General Physics Department, Tver State University
  • Alexei D. Belozersky – 4th year postgraduate student, General Physics Department, Tver State University
  • Denis N. Sokolov – Ph. D., Researcher, General Physics Department, Tver State University
  • Nickolay Yu.. Sdobnyakov – Dr. Sc., Docent, Professor, General Physics Department, Tver State University

For citation:

Ershov P.M., Kolosov A.Yu.., Myasnichenko V.S., Zorin D.R., Belozersky A.D., Sokolov D.N., Sdobnyakov N.Yu.. Vliyanie termostata Noze-Guvera na strukturnye prevrashcheniya v ternarnykh nanochastitsakh Ti-Al-V [Effect of Nosé-Hoover thermostat on structural transformations in ternary Ti-Al-V nanoparticles], Fiziko-khimicheskie aspekty izucheniya klasterov, nanostruktur i nanomaterialov [Physical and chemical aspects of the study of clusters, nanostructures and nanomaterials], 2025, issue 17, pp. 399-410. DOI: 10.26456/pcascnn/2025.17.399. ⎘

Full article (in Russian): download PDF file

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