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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...
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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...
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The phase rule describes the relationship between the variance (degrees of freedom), the number of components, and the number of phases in a system at equilibrium.Variance is a concept that denotes the number of independent intensive properties (properties are those that do not depend on the amount of material in the system), such as temperature, pressure, and composition, that can be altered without impacting the number of phases in equilibrium.In a single-component system, such as pure water,...
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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...
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The physical form of a substance changes on changing its temperature. For example, raising the temperature of a liquid causes the liquid to vaporize (convert into vapor). The process is called vaporization—a surface phenomenon. Vaporization occurs when the thermal motion of the molecules overcome the intermolecular forces, and the molecules (at the surface) escape into the gaseous state. When a liquid vaporizes in a closed container, gas molecules cannot escape. As these gas phase molecules...
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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...
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Insight into structural phase transitions from the decoupled anharmonic mode approximation.

Donat J Adams1, Daniele Passerone

  • 1Empa, Swiss Federal Laboratories for Materials Science and Technology, Überlandstrasse 129, CH-8600 Dübendorf, Switzerland.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|June 9, 2016
PubMed
Summary
This summary is machine-generated.

We developed a new computational method, the decoupled anharmonic mode approximation (DAMA), to calculate vibrational free energy for materials, accurately predicting phase transitions and stabilizing structures at finite temperatures.

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Area of Science:

  • Computational Materials Science
  • Condensed Matter Physics
  • Quantum Chemistry

Background:

  • Traditional methods struggle with materials exhibiting negative potential energy surface curvature.
  • Accurate calculation of vibrational free energy is crucial for understanding material stability at finite temperatures.

Purpose of the Study:

  • To develop a novel, ab initio formalism for calculating vibrational free energy.
  • To enable accurate prediction of material properties beyond the harmonic approximation.
  • To investigate temperature-driven structural phase transitions.

Main Methods:

  • Decoupled Anharmonic Mode Approximation (DAMA) formalism.
  • Density Functional Theory (DFT) calculations.
  • Approximation of potential energy surface using superposition of potentials along normal modes.

Main Results:

  • DAMA stabilizes crystal structures dynamically unstable at 0 K.
  • Calculated phase transition temperature for perovskite cryolite (710–950 K) agrees with experimental value (885 K).
  • Explained observed volume increase of fluorine thermal ellipsoid and suggested tunneling states in the high-temperature phase.

Conclusions:

  • DAMA provides a computationally efficient and parameter-free method for vibrational free energy calculations.
  • The formalism accurately predicts structural phase transitions and material behavior at finite temperatures.
  • DAMA offers insights into mechanisms of structural phase transitions and thermal properties.