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Updated: May 1, 2026
11:10
Atomic Layer Deposition of Vanadium Dioxide and a Temperature-dependent Optical Model
Published on: May 23, 2018
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The crystallization process of liquid vanadium studied by ab initio molecular dynamics
T T Debela1, X D Wang, Q P Cao
1International Center for New-Structured Materials (ICNSM), Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, and Department of Materials Science and Engineering, Zhejiang University, Hangzhou, 310027, People's Republic of China.
Summary
Liquid vanadium crystallization is driven by bond-orientational order, not density fluctuations. Icosahedral-like structures form in the liquid phase, transitioning to body-centered cubic (bcc) precursors during cooling and nucleation.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Understanding the liquid-to-solid phase transition is crucial for materials processing.
- Vanadium's crystallization behavior is complex and not fully understood at the atomic level.
- Short-range order in liquid metals influences nucleation and final solid-state structure.
Purpose of the Study:
- To investigate the crystallization process of liquid vanadium.
- To analyze the evolution of short-range order during solidification.
- To identify the primary driving forces behind crystal nucleation in vanadium.
Main Methods:
- Ab initio molecular dynamics (AIMD) simulations.
- Simulations conducted over a temperature range of 3000 K to 1500 K.
- Structural analysis, including bond-orientational order and density fluctuation analysis.
Main Results:
- Icosahedral-like short-range order is present in liquid vanadium and increases with supercooling.
- A first-order phase transition to a solid state occurs around 1600 K.
- Body-centered cubic (bcc)-like precursors, associated with high bond-orientational order, emerge during annealing and precede density fluctuations.
Conclusions:
- Bond-orientational order is the dominant factor initiating crystal nucleation in vanadium.
- The observed bcc-like precursors grow via thermal fluctuations, guided by pre-existing order.
- AIMD simulations provide atomic-level insights into the complex solidification mechanisms of liquid metals.
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