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Related Concept Videos

Phase Diagram01:19

Phase Diagram

The phase of a given substance depends on the pressure and temperature. Thus, plots of pressure versus temperature showing the phase in each region provide considerable insights into the thermal properties of substances. Such plots are known as phase diagrams. For instance, in the phase diagram for water (Figure 1), the solid curve boundaries between the phases indicate phase transitions (i.e., temperatures and pressures at which the phases coexist).
Phase Diagram01:24

Phase Diagram

A phase diagram is a graphical representation of the physical states of a substance under different conditions of temperature and pressure. It shows the boundaries between solid, liquid, and gas phases and the conditions at which these phases coexist in equilibrium. An area in a phase diagram represents a single phase, whereas lines or phase boundaries represent the equilibrium between two phases.In the phase diagram of water, the boundary line between the solid and liquid states illustrates...
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...
Phase Transitions01:21

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...
Phase Transitions: Sublimation and Deposition02:33

Phase Transitions: Sublimation and Deposition

Some solids can transition directly into the gaseous state, bypassing the liquid state, via a process known as sublimation. At room temperature and standard pressure, a piece of dry ice (solid CO2) sublimes, appearing to gradually disappear without ever forming any liquid. Snow and ice sublimate at temperatures below the melting point of water, a slow process that may be accelerated by winds and the reduced atmospheric pressures at high altitudes. When solid iodine is warmed, the solid sublimes...
Phase Diagrams02:39

Phase Diagrams

A phase diagram combines plots of pressure versus temperature for the liquid-gas, solid-liquid, and solid-gas phase-transition equilibria of a substance. These diagrams indicate the physical states that exist under specific conditions of pressure and temperature and also provide the pressure dependence of the phase-transition temperatures (melting points, sublimation points, boiling points). Regions or areas labeled solid, liquid, and gas represent single phases, while lines or curves represent...

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Novel Techniques for Observing Structural Dynamics of Photoresponsive Liquid Crystals
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Pressure-induced structural phase transitions in CdSe: a metadynamics study.

Clive Bealing1, Roman Martonák, Carla Molteni

  • 1Department of Physics, King's College London, Strand, London WC2R 2LS, United Kingdom.

The Journal of Chemical Physics
|April 2, 2009
PubMed
Summary
This summary is machine-generated.

Computational simulations reveal pressure-induced phase transitions in Cadmium Selenide (CdSe) at room temperature. The study details mechanisms from four- to six-coordinated structures and reverse transitions, observing mixed stacking.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Cadmium Selenide (CdSe) exhibits distinct structural phases under varying pressures.
  • Understanding these phase transitions is crucial for predicting material behavior and designing new applications.
  • Previous studies have explored CdSe phase transitions, but computational insights into mechanisms at room temperature remain valuable.

Purpose of the Study:

  • To computationally investigate pressure-induced structural phase transitions in bulk Cadmium Selenide (CdSe).
  • To observe these transitions at room temperature and compare with experimental data.
  • To elucidate the transition mechanisms between different coordination states and stacking orders.

Main Methods:

  • Employing advanced computational techniques, specifically the metadynamics method.
  • Simulating bulk Cadmium Selenide (CdSe) under increasing and decreasing pressure conditions.
  • Analyzing structural changes and identifying transition pathways at the atomic level.

Main Results:

  • Successfully observed pressure-induced phase transitions in Cadmium Selenide (CdSe) near experimental values at room temperature.
  • Characterized the transition mechanisms from four-coordinated (wurtzite, zinc blende) to six-coordinated (rock salt) structures.
  • Identified a mixed wurtzite/zinc blende stacking during the reverse transitions from rock salt.

Conclusions:

  • Metadynamics is an effective computational tool for studying phase transitions in Cadmium Selenide (CdSe) at room temperature.
  • The study provides detailed insights into the atomic mechanisms governing CdSe structural transformations under pressure.
  • The findings contribute to a deeper understanding of semiconductor material behavior under extreme conditions.