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Related Concept Videos

Phase Transitions: Melting and Freezing02:39

Phase Transitions: Melting and Freezing

Heating a crystalline solid increases the average energy of its atoms, molecules, or ions, and the solid gets hotter. At some point, the added energy becomes large enough to partially overcome the forces holding the molecules or ions of the solid in their fixed positions, and the solid begins the process of transitioning to the liquid state or melting. At this point, the temperature of the solid stops rising, despite the continual input of heat, and it remains constant until all of the solid is...
Phase Transitions02:31

Phase Transitions

Whether solid, liquid, or gas, a substance's state depends on the order and arrangement of its particles (atoms, molecules, or ions). Particles in the solid pack closely together, generally in a pattern. The particles vibrate about their fixed positions but do not move or squeeze past their neighbors. In liquids, although the particles are closely spaced, they are randomly arranged. The position of the particles are not fixed—that is, they are free to move past their neighbors to occupy...
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Phase Transitions

A phase transition is the process in which a substance changes from one state of matter to another, like from a solid to a liquid, liquid to gas, or vice versa, at a specific temperature and under given pressure conditions. This change is spontaneous and is affected by alterations in temperature and pressure. These parameters impact the strength of the forces between molecules (intermolecular forces) in the substance.During a phase transition, both the initial and final phases of the substance...
Recrystallization: Solid–Solution Equilibria01:10

Recrystallization: Solid–Solution Equilibria

Recrystallization is a purification technique used to separate impurities from solid compounds. In this technique, no chemical reactions occur. Instead, it exploits physical properties only, specifically, the solubility differences between the desired compound and impurities, either at a single temperature or at different temperatures, and under other selected conditions. The solid-solution equilibrium (solubility equilibrium) of each component in the solution represents a binary phase...
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Molecular and Ionic Solids

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Solid–Solid Solutions

The temperature-composition phase diagram of two solids, A and B, which are immiscible in the solid phase but form miscible liquids, shows that when the temperature is low, these two exist as separate, pure solids (A and B). As the temperature increases, they transition into a single-phase liquid solution where A and B coexist. Moving from point a1 to a2 in the phase diagram, the composition changes such that solid B begins to separate from the solution, enriching the remaining liquid with A.

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Updated: Jun 18, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
08:55

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

Published on: June 7, 2018

Transition state analysis of solid-solid transformations in nanocrystals.

Michael Grünwald1, Christoph Dellago

  • 1Department of Chemistry, University of California at Berkeley, Berkeley, California 94720, USA.

The Journal of Chemical Physics
|November 10, 2009
PubMed
Summary
This summary is machine-generated.

This study introduces a simulation method to study solid-solid phase transformations in nanocrystals. It identifies nucleation mechanisms and extracts key properties, aligning with experimental findings for cadmium selenide (CdSe) nanocrystals.

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Last Updated: Jun 18, 2026

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

  • Materials Science
  • Computational Chemistry
  • Nanotechnology

Background:

  • Solid-solid phase transformations are crucial in materials science.
  • Understanding these transformations at the nanoscale, particularly under pressure, is challenging.
  • Cadmium Selenide (CdSe) nanocrystals exhibit complex phase behavior.

Purpose of the Study:

  • To develop a systematic simulation methodology for determining experimentally measurable quantities of pressure-induced solid-solid phase transformations.
  • To elucidate the atomistic mechanisms of nucleation and growth in CdSe nanocrystals under pressure.
  • To validate simulation findings against experimental data.

Main Methods:

  • Transition path sampling computer simulations were employed.
  • Committor-based transition state analysis was used to extract activation enthalpies and volumes.
  • Nanocrystal size effects were investigated.

Main Results:

  • Atomistic mechanisms for nucleation and growth in pressurized CdSe nanocrystals were identified.
  • Activation enthalpies showed qualitative agreement with experimental data concerning nanocrystal size.
  • An elongated critical nucleus on the crystal surface was identified as the nucleation mechanism.
  • Coordination number was validated as a suitable reaction coordinate.

Conclusions:

  • The developed simulation methodology accurately characterizes pressure-induced phase transformations.
  • The study provides insights into the size-dependent nucleation mechanisms in CdSe nanocrystals.
  • The findings support the use of coordination number as a reaction coordinate for such transformations.