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Related Concept Videos

Solid–Solid Solutions01:24

Solid–Solid Solutions

132
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.
132
Phase Transitions02:31

Phase Transitions

19.1K
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...
19.1K
Phase Transitions01:21

Phase Transitions

107
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...
107
Phase Transitions: Sublimation and Deposition02:33

Phase Transitions: Sublimation and Deposition

16.0K
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...
16.0K
Phase Transitions: Melting and Freezing02:39

Phase Transitions: Melting and Freezing

11.7K
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...
11.7K
Phase Diagram01:19

Phase Diagram

5.9K
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).
5.9K

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Phase Diagram Characterization Using Magnetic Beads as Liquid Carriers
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Phase Diagram Characterization Using Magnetic Beads as Liquid Carriers

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Solid-state dimer method for calculating solid-solid phase transitions.

Penghao Xiao1, Daniel Sheppard2, Jutta Rogal3

  • 1Department of Chemistry and the Institute for Computational and Engineering Sciences, University of Texas at Austin, Austin, Texas 78712, USA.

The Journal of Chemical Physics
|May 10, 2014
PubMed
Summary
This summary is machine-generated.

The dimer method now finds solid-state phase transition pathways by including cell degrees of freedom. This algorithm identifies reaction mechanisms without needing predefined final structures.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid-State Physics

Background:

  • Finding saddle points on potential energy surfaces is crucial for understanding chemical reactions and phase transitions.
  • The dimer method is an established algorithm for locating saddle points in atomic systems.
  • Periodic solid-state systems present unique challenges due to cell degrees of freedom.

Purpose of the Study:

  • To extend the dimer method to incorporate cell degrees of freedom for periodic solid-state systems.
  • To enable the determination of reaction pathways for solid-solid phase transitions.
  • To provide a method that does not require prior specification of the final state structure or reaction mechanism.

Main Methods:

  • Extension of the dimer method to include cell degrees of freedom.
  • Application to finding minimum mode pathways in periodic solid-state systems.
  • Calculation of reaction pathways for solid-solid phase transitions.

Main Results:

  • Successfully adapted the dimer method for solid-state systems with periodic boundary conditions.
  • Demonstrated the ability to determine reaction pathways without predefined mechanisms or final states.
  • Calculated phase transition pathways for CdSe polymorphs and Mo (A15 to BCC).

Conclusions:

  • The extended dimer method is a powerful tool for investigating solid-state phase transitions.
  • This approach facilitates the discovery of reaction mechanisms and pathways in materials.
  • The method offers a general framework for studying complex solid-state transformations.