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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

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Solidification of small p-H2 clusters at zero temperature.

E Sola¹, J Boronat

¹Donostia International Physics Center, 20018 Donostia-San Sebastián, Donostia, Spain.

The Journal of Physical Chemistry. A

|March 8, 2011

Summary

This summary is machine-generated.

This study reveals that para-hydrogen (H2) clusters exhibit inhomogeneous crystallization, with alternating liquid and solid phases up to 55 atoms. Beyond this size, all clusters become solid, with distinct density profiles aiding phase determination.

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Area of Science:

Quantum chemistry and condensed matter physics.
Investigating the behavior of molecular clusters.

Background:

Understanding the phase behavior of small molecular systems is crucial for fundamental physics.
Para-hydrogen (H2) clusters serve as a model system for studying quantum effects in matter.

Purpose of the Study:

To determine the ground-state energies and stable phases of para-hydrogen clusters.
To investigate the transition from liquid to solid phases in these clusters.

Main Methods:

Utilized the diffusion Monte Carlo method for accurate energy calculations.
Employed importance sampling to differentiate between liquid and solid phases.
Analyzed clusters ranging from N = 13 to 75 atoms.

Main Results:

Observed inhomogeneous crystallization in para-hydrogen clusters up to N = 55.
Identified an alternating liquid-solid phase behavior for smaller clusters.
All clusters with N > 55 were found to be in the solid phase.

Conclusions:

Established ground-state energies and determined the stable phase for para-hydrogen clusters.
Highlighted significant differences in density profiles between liquid and solid phases.
Density profiles offer a key characteristic for resolving phase ambiguities in H2 clusters.