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Molecular dynamics study of the hcp–bcc phase transformation in nanocrystalline zirconium

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Veröffentlicht/Copyright: 11. Juni 2013
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International Journal of Materials Research
Aus der Zeitschrift International Journal of Materials Research Band 99 Heft 6

Abstract

The hcp – bcc phase transformation in nanocrystalline zirconium with an initial grain size of about 7 nm is studied by means of molecular dynamics simulations based on an analytic embedded atom method. The radial distribution function, the fraction of different type atoms differentiated by the common neighbor analysis method and snapshots of a slice through the simulation cell with relaxation time are all used to describe the hcp – bcc phase transformation process in nanocrystalline zirconium. The results indicate that the new phase of bcc structure zirconium first appears in the grain boundary regions, and then the interphase boundary migrates from the bcc to hcp phase, finally the grain of pure bcc phase grows. In addition, the critical temperature of phase transformation for nanocrystalline zirconium is determined as 1225 ± 25 K, which is somewhat higher than the experimental value of 1136 K for conventional zirconium.

Keywords: Phase transformation; Nanocrystal; Molecular dynamics; Analytic embedded atom method
* Correspondence address, Wangyu Hu School of Physics and Microelectronics Science Hunan University Changsha 410082 P. R. China. Tel.: +8673 1882 3971 Fax: +8673 1882 3971 E-mail:

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Received: 2007-12-14
Accepted: 2008-2-17
Published Online: 2013-06-11
Published in Print: 2008-06-01

© 2008, Carl Hanser Verlag, München

Artikel in diesem Heft

  1. Contents
  2. Contents
  3. Editorial
  4. 1st Sino-German Symposium on Computational Thermodynamics and Kinetics and their Applications to Solidification
  5. Basic
  6. First-principles calculations of the thermodynamic and elastic properties of the L12-based Al3RE (RE = Sc, Y, La–Lu)
  7. From binary assessments to thermodynamic databases
  8. Construction of the Al–Ni–Si phase diagram over the whole composition and temperature ranges: thermodynamic modeling supported by key experiments and first-principles calculations
  9. Modeling rapid liquid/solid and solid/liquid phase transformations in Al alloys
  10. Multiphase/multicomponent modeling of solidification processes: coupling solidification kinetics with thermodynamics
  11. Molecular dynamics study of the hcp–bcc phase transformation in nanocrystalline zirconium
  12. Thermodynamic description of multi-component multi-phase alloys and its application to the solidification process
  13. Applied
  14. Phase-diagram-related problems in thermoelectric materials: Skutterudites as an example
  15. Phase equilibria of the Al–Ni–Zn system at 340°C
  16. Thermodynamic description of the Ce-Mg-Y and Mg-Nd-Y systems
  17. Experimental and theoretical study of the phase relations in the zinc-rich corner of the Zn–Fe–Cr system at 450°C
  18. Formation of primary TiN precipitates during solidification of microalloyed steels – Scheil versus DICTRA simulations
  19. ThermoCalc-based numerical computations for temperature, fraction of solid phase and composition couplings in alloy solidification
  20. Effect of yttrium addition on the glass forming ability of Co-based alloys
  21. Phase equilibria in the Y–Ti–Si system at 773 K
  22. DGM News
  23. Personal
https://doi.org/10.3139/146.101677
Schlagwörter für diesen Artikel
Phase transformation; Nanocrystal; Molecular dynamics; Analytic embedded atom method

Artikel in diesem Heft

  1. Contents
  2. Contents
  3. Editorial
  4. 1st Sino-German Symposium on Computational Thermodynamics and Kinetics and their Applications to Solidification
  5. Basic
  6. First-principles calculations of the thermodynamic and elastic properties of the L12-based Al3RE (RE = Sc, Y, La–Lu)
  7. From binary assessments to thermodynamic databases
  8. Construction of the Al–Ni–Si phase diagram over the whole composition and temperature ranges: thermodynamic modeling supported by key experiments and first-principles calculations
  9. Modeling rapid liquid/solid and solid/liquid phase transformations in Al alloys
  10. Multiphase/multicomponent modeling of solidification processes: coupling solidification kinetics with thermodynamics
  11. Molecular dynamics study of the hcp–bcc phase transformation in nanocrystalline zirconium
  12. Thermodynamic description of multi-component multi-phase alloys and its application to the solidification process
  13. Applied
  14. Phase-diagram-related problems in thermoelectric materials: Skutterudites as an example
  15. Phase equilibria of the Al–Ni–Zn system at 340°C
  16. Thermodynamic description of the Ce-Mg-Y and Mg-Nd-Y systems
  17. Experimental and theoretical study of the phase relations in the zinc-rich corner of the Zn–Fe–Cr system at 450°C
  18. Formation of primary TiN precipitates during solidification of microalloyed steels – Scheil versus DICTRA simulations
  19. ThermoCalc-based numerical computations for temperature, fraction of solid phase and composition couplings in alloy solidification
  20. Effect of yttrium addition on the glass forming ability of Co-based alloys
  21. Phase equilibria in the Y–Ti–Si system at 773 K
  22. DGM News
  23. Personal
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