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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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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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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.
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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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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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Modified phase-field-crystal model for solid-liquid phase transitions.

Can Guo1, Jincheng Wang1, Zhijun Wang1

  • 1State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an 710072, People's Republic of China.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|August 15, 2015
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Summary
This summary is machine-generated.

This study introduces a modified phase-field-crystal (PFC) model for solid-liquid transitions. The model accurately predicts phase diagrams and interface properties, demonstrating its effectiveness in simulating complex material structures.

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Area of Science:

  • Materials Science
  • Computational Physics
  • Crystallography

Background:

  • Accurate modeling of solid-liquid phase transitions is crucial for understanding material behavior.
  • Existing phase-field-crystal (PFC) models require refinement for enhanced predictive capabilities.
  • The correlation function plays a key role in describing atomic ordering in crystalline materials.

Purpose of the Study:

  • To propose and validate a modified phase-field-crystal (PFC) model for solid-liquid phase transitions.
  • To investigate the impact of model parameters on phase diagrams, numerical stability, and interface properties.
  • To demonstrate the model's applicability to complex solidification phenomena like dendritic growth.

Main Methods:

  • Reconstruction of the correlation function within a modified PFC framework.
  • Systematic examination of fitting parameters' effects on the body-centered-cubic (bcc)-liquid phase diagram.
  • Analysis of numerical stability and solid-liquid interface characteristics during planar growth.
  • Numerical simulation of three-dimensional dendritic growth.

Main Results:

  • Increased correlation function peak width at k=k(m) enhances ordered phase stability.
  • Increased peak height at k=0 narrows the two-phase coexistence region.
  • Third-order free-energy term and short-wavelength correlation function influence numerical stability.
  • Wider peak width at k=k(m) reduces interface width and velocity coefficient C, while increasing anisotropy and interface free energy.

Conclusions:

  • The modified PFC model accurately describes solid-liquid phase transitions and their associated properties.
  • The model's parameters offer tunable control over phase stability and interface characteristics.
  • The modified PFC model is validated by successfully simulating 3D dendritic growth of bcc structures.