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Understanding crystallization and amorphization in liquid Ti cooled at different rates: A molecular dynamics
Manash Protim Hazarika1, Puja Bordoloi1, Ajay Tripathi2
1Department of Chemistry, Sikkim University, Gangtok 737102, India.
Cooling liquid titanium (Ti) at different rates influences its transition to solid states. Faster cooling promotes amorphization, while slower rates lead to crystallization into the bcc phase.
Area of Science:
- Materials Science
- Computational Materials Science
- Condensed Matter Physics
Background:
- Crystallization and amorphization are critical phase transitions influenced by cooling rates.
- Understanding these processes is essential for producing pure metals from molten states.
- Liquid titanium (Ti) serves as a model system to study these phenomena.
Purpose of the Study:
- To investigate the crystallization and amorphization transitions in liquid Ti.
- To analyze the impact of varying cooling rates on the structural and dynamic properties of Ti.
- To validate theoretical predictions regarding the relationship between cooling rate and phase transition outcomes.
Main Methods:
- Molecular dynamics simulations using an embedded atom potential for Ti.
- Simulating cooling processes from 2200 K to 300 K at rates of 0.1, 1, and 10 K/ps.
- Analysis using radial distribution functions, Voronoi tessellation, velocity-autocorrelation functions (VACFs), intermediate scattering function, and dynamic structure factor.
Main Results:
- Molten Ti crystallizes to the body-centered cubic (bcc) phase at slower cooling rates (0.1 and 1 K/ps) between 1100-1000 K.
- Amorphization occurs at a faster cooling rate (10 K/ps) within the same temperature range.
- Liquid-to-bcc transition involves short-range, distorted hexagonal close-packed (hcp)/bcc-like structures.
- Relaxation dynamics (VACFs, scattering functions) show increased relaxation with cooling, stronger correlations at higher rates, and distinct changes during crystallization/amorphization.
Conclusions:
- Cooling rate critically determines whether liquid Ti crystallizes or amorphizes.
- Faster cooling rates, exceeding the liquid's relaxation time, lead to amorphization, inhibiting long-range order.
- The study supports Binder's theory on the relationship between cooling rate, relaxation time, and amorphization.
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