Evolution of local structure during melting of Zr0.7Pd0.3 nanowires by molecular dynamics simulations

ŞENGÜL S.

Vacuum, cilt.174, 2020 (SCI-Expanded, Scopus) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 174
  • Basım Tarihi: 2020
  • Doi Numarası: 10.1016/j.vacuum.2020.109197
  • Dergi Adı: Vacuum
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Applied Science & Technology Source, Chemical Abstracts Core, Chimica, Compendex, Computer & Applied Sciences, INSPEC, Metadex
  • Anahtar Kelimeler: Melting evolution, Molecular dynamics simulations, Size effects, Surface segregation, Zr–Pd nanowire
  • Trakya Üniversitesi Adresli: Evet

Özet

The temperature dependence of the local structural characteristics of Zr0.7Pd0.3 alloy nanowires has been investigated by molecular dynamics simulations in conjunction with the many body type tight – binding potentials. To observe the size dependence of the melting temperature, five different size of cylindric nanowires ranging from 3078 to 27918 atoms have been considered in which the periodic boundary conditions have been applied through their length. The melting points of nanowires have been predicted by following the changes incaloric properties such as the total energy and heat capacity. In addition, the pair distribution functions, the number density distributions and the diffusion coefficients have been calculated to analyze the structural and thermal evolution during heating process. . The effects of pair potential on the surface morphology of Zr0.7Pd0.3 nanowires have been discussed. It has been concluded that the melting points of nanowires are less than the melting point of bulk system, and increase with the rising size of the nanowire. The obtained results reveal that the higher size provides more thermally stabilized nanowires.