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Related Concept Videos

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 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 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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Orientational Transition in a Liquid Crystal Triggered by the Thermodynamic Growth of Interfacial Wetting Sheets
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Pressure induced structural phase transition in solid oxidizer KClO3: a first-principles study.

N Yedukondalu1, Vikas D Ghule, G Vaitheeswaran

  • 1Advanced Centre of Research in High Energy Materials, University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Hyderabad 500 046, Andhra Pradesh, India.

The Journal of Chemical Physics
|May 10, 2013
PubMed
Summary
This summary is machine-generated.

High pressure studies reveal potassium chlorate (KClO3) undergoes a first-order phase transition at 2.26 GPa. This structural change impacts its decomposition mechanism, aligning with experimental findings.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Potassium chlorate (KClO3) is a widely used oxidizer with complex high-pressure behavior.
  • Understanding its phase transitions is crucial for predicting its stability and reactivity under extreme conditions.

Purpose of the Study:

  • To investigate the high-pressure phase transitions of KClO3 using first-principles calculations.
  • To determine the transition pressure, volume change, and mechanical stability of KClO3 phases.
  • To explore the influence of pressure on KClO3's phonon frequencies and decomposition mechanism.

Main Methods:

  • First-principles density functional theory (DFT) calculations.
  • Semiempirical dispersion correction scheme for accurate ground state properties.
  • Density Functional Perturbation Theory (DFPT) for phonon frequency analysis.
  • Calculation of single crystal elastic constants to assess mechanical stability.

Main Results:

  • KClO3 exhibits a pressure-induced first-order phase transition from monoclinic (P2(1)/m) to rhombohedral (R3m) structure at 2.26 GPa.
  • A significant volume collapse of 6.4% accompanies the phase transition.
  • Calculated transition pressure shows excellent agreement with experimental data, outperforming standard LDA and GGA functionals.
  • Phonon frequencies soften between 0.6 and 1.2 GPa, indicating lattice instability.
  • The structural transition alters the decomposition pathway of KClO3.

Conclusions:

  • The study accurately predicts the high-pressure phase transition of KClO3, validating the employed computational methods.
  • The findings provide insights into the mechanical stability and pressure-dependent properties of KClO3.
  • The observed structural changes correlate with modifications in KClO3's decomposition mechanism, consistent with experimental observations.