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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 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 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...
States of Matter and Phase Changes00:59

States of Matter and Phase Changes

The internal energy of a substance—the total kinetic energy of all its molecules and the potential energy of their associated forces—depends on the strength of the intermolecular forces in the condensed phases and the pressure exerted on the substance. The internal energy of a substance is the highest in the gaseous state, the lowest in the solid state, and intermediate in the liquid state. Phase transitions are caused by changes in physical conditions, such as temperature and pressure, that...
Transition Zone01:28

Transition Zone

The transition zone in concrete is a critical area where aggregate meets cement paste, marked by a distinct porosity and weakness compared to the surrounding material. The adhesion around the aggregates is primarily due to Van Der Waals forces. The voids within this zone influence its robustness; initially, it is less durable than the surrounding bulk mortar due to larger voids. Initially, when concrete is compacted, a higher water-cement ratio near the aggregates leads to the formation of...

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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

Reconstructive structural phase transitions in dense Mg.

Yansun Yao1, Dennis D Klug

  • 1National Research Council of Canada, Ottawa, Canada. Yansun.Yao@nrc.ca

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|June 14, 2012
PubMed
Summary
This summary is machine-generated.

Magnesium (Mg) phase transitions at high pressures favor the hexagonal close-packed (hcp) to body-centered cubic (bcc) sequence over hcp to double hexagonal close-packed (dhcp) to bcc. This hcp → bcc pathway is more energetically favorable at room temperature.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Understanding high-pressure behavior of materials is crucial for geophysics and materials engineering.
  • The phase transition pathway of magnesium (Mg) under pressure has been a subject of recent debate.
  • Distinguishing between hexagonal close-packed (hcp) → body-centered cubic (bcc) and hcp → double hexagonal close-packed (dhcp) → bcc sequences is key.

Purpose of the Study:

  • To computationally investigate the high-pressure phase transition mechanisms of Mg.
  • To determine the energetically most favorable structural sequence at room temperature.
  • To clarify the Mg phase diagram under varying pressure and temperature conditions.

Main Methods:

  • First-principles density functional theory (DFT) calculations.
  • Enthalpy calculations to determine structural stability.
  • Metadynamics simulations to explore transition pathways and kinetics.

Main Results:

  • Enthalpy calculations indicate the body-centered cubic (bcc) structure becomes most stable above approximately 48 GPa.
  • The double hexagonal close-packed (dhcp) structure was found to be never the most stable phase in the pressure range studied.
  • Metadynamics simulations at room temperature predict the hcp → bcc transition onset around 40 GPa.
  • Simulations at high temperatures show structural fluctuations (hcp, dhcp, bcc) at 15 GPa, eventually settling to bcc with increasing pressure.

Conclusions:

  • The hexagonal close-packed (hcp) → body-centered cubic (bcc) structural sequence is the energetically favored pathway for Mg at room temperature.
  • The double hexagonal close-packed (dhcp) phase is not a stable intermediate or final phase under the investigated conditions.
  • Mg transitions to a bcc structure at high pressures, with the specific pathway influenced by temperature.