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Related Experiment Video

Updated: Mar 6, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

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Comparative study of crystallization process in metallic melts using ab initio molecular dynamics simulations.

Tekalign T Debela1,2, X D Wang1, Q P Cao1

  • 1International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and School of Materials Science and Engineering, Zhejiang University, Hangzhou 310027, People's Republic of China.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|March 15, 2017
PubMed
Summary

This study reveals how liquid metals crystallize, finding that short-range order and polymorph selection timing differ between metal types. Icosahedral symmetry dominates in body-centered cubic metals, influencing supercooling and crystallization processes.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Crystallization of liquid metals is a fundamental process.
  • Understanding short-range order (SRO) and nucleation is key to controlling material properties.
  • Previous studies have explored SRO in various liquid metals, but systematic comparisons are limited.

Purpose of the Study:

  • To investigate the crystallization process of liquid metals using ab initio molecular dynamics (AIMD).
  • To compare the evolution of SRO during quenching in different metallic systems (Pb, Zn, Nb, V, Mg).
  • To elucidate the mechanisms of polymorph selection during nucleation and crystallization.

Main Methods:

  • Ab initio molecular dynamics (AIMD) simulations were employed.
  • Simulations focused on quenching liquid metals like Pb, Zn, Nb, V, and Mg.
  • Analysis involved characterizing short-range order, lattice structures, and polymorph selection during cooling.

Main Results:

  • The fraction and type of SRO are system-dependent, with icosahedral symmetry prevalent in body-centered cubic (bcc) metals.
  • Liquid bcc-like Nb, V, and hexagonal closed-packed (hcp)-like Zn exhibit deep supercooling, unlike Pb.
  • Polymorph selection timing varies: before nucleation in bcc systems, at crystallization onset in hcp systems.

Conclusions:

  • SRO and polymorph selection dynamics are crucial for understanding liquid metal crystallization.
  • Deep supercooling is achievable in specific metallic systems due to their SRO characteristics.
  • Bond orientational ordering correlates strongly with crystallization in supercooled Zn and Pb liquids.