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A new terbium potential accurately models liquid structure and phase transitions. Unexpected body-centered cubic (bcc) phase formation occurs during hexagonal close-packed (hcp) and face-centered cubic (fcc) crystal growth from liquid terbium.

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Area of Science:

  • Materials Science
  • Computational Physics
  • Condensed Matter Physics

Background:

  • Accurate interatomic potentials are crucial for simulating material properties.
  • Understanding phase transformations in single-component systems is fundamental.
  • Terbium (Tb) exhibits complex phase behavior relevant to materials applications.

Purpose of the Study:

  • To develop a reliable embedded atom method (EAM) potential for terbium.
  • To investigate the coexistence of liquid and solid phases (hcp, fcc, bcc).
  • To study competitive phase nucleation and growth in terbium.

Main Methods:

  • Developed a terbium embedded atom method (EAM) potential.
  • Validated the potential against ab initio molecular dynamics simulations for liquid structure.
  • Performed molecular dynamics simulations to study phase transformations and crystal growth.

Main Results:

  • The developed EAM potential accurately reproduces liquid structure, phase transformations (hcp-bcc), and melting temperatures.
  • Simulations show coexistence of liquid, hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) phases.
  • At high supercooling, the thermodynamically less stable bcc phase unexpectedly nucleates and grows at the interface of hcp and fcc phases.

Conclusions:

  • The new Tb EAM potential serves as a robust tool for studying phase nucleation and growth.
  • Observed bcc phase formation highlights complex interfacial kinetics overriding bulk stability under non-equilibrium conditions.
  • Further studies can explore the influence of supercooling on phase selection in metallic systems.