Vitrification and nanocrystallization of pure liquid Ni studied using molecular-dynamics simulation

D. V. Louzguine-Luzgin, M. Miyama, K. Nishio, A. A. Tsarkov, A. L. Greer

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

Structural variation, vitrification, and crystallization processes in liquid nickel are simulated on continuous cooling and isothermal holding using a classical molecular-dynamics computer simulation procedure with an embedded-atom method potential at constant pressure. Structural changes are monitored with direct structure observation in the simulation cells, as well as by pair distribution and radial distribution functions created using the atomic coordinates. A cluster analysis is also performed. The crystallization kinetics is analyzed under isothermal conditions by monitoring density and energy variation as a function of time. As a result, a time-temperature-transformation diagram can be constructed over a wide temperature range.

Original languageEnglish
Article number124502
JournalJournal of Chemical Physics
Volume151
Issue number12
DOIs
Publication statusPublished - 2019 Sep 28

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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