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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 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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Phase Transitions: Sublimation and Deposition02:33

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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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Density is an important characteristic of substances, crucial in determining whether an object sinks or floats in a fluid. Its SI unit is kg/m3, and its cgs unit is g/cm3. The density of an object helps in identifying its composition, and also reveals information about the phase of the matter and its substructure. The densities of liquids and solids are roughly comparable, consistent with the fact that their atoms are in close contact. However, gases have much lower densities than liquids and...
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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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Updated: Apr 1, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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Fluid-solid transition in simple systems using density functional theory.

Atul S Bharadwaj1, Yashwant Singh1

  • 1Department of Physics, Banaras Hindu University, Varanasi-221 005, India.

The Journal of Chemical Physics
|October 3, 2015
PubMed
Summary
This summary is machine-generated.

Researchers investigated the fluid-solid transition using a novel free energy functional. This approach accurately predicts crystal freezing parameters, highlighting the crucial role of symmetry-broken correlations in stabilizing crystal structures.

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Area of Science:

  • Statistical Mechanics
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Understanding the fluid-solid phase transition is fundamental in materials science.
  • Accurate prediction of crystal structures and phase transitions requires sophisticated theoretical models.
  • Previous models often simplified the complex interactions within crystalline solids.

Purpose of the Study:

  • To investigate the fluid-solid transition in Lennard-Jones systems using a new free energy functional.
  • To analyze the contributions of symmetry-conserved and symmetry-broken parts of the pair correlation function.
  • To validate the model's predictions against simulation data.

Main Methods:

  • Development and application of a free energy functional incorporating both symmetry-conserved and symmetry-broken direct pair correlation functions.
  • Investigation of systems with purely repulsive Weeks-Chandler-Anderson Lennard-Jones potential and the full Lennard-Jones potential.
  • Comparison of theoretical predictions for freezing parameters with results from molecular dynamics simulations.

Main Results:

  • The study accurately predicted freezing parameters for the fluid-face-centered cubic crystal transition.
  • Results showed excellent agreement with existing simulation data.
  • The symmetry-broken part, though small, was found to be critical for stabilizing crystalline structures.

Conclusions:

  • The developed free energy functional provides a reliable tool for studying fluid-solid transitions.
  • The symmetry-broken component of the pair correlation function plays a vital role in crystal stabilization.
  • This work advances the theoretical understanding of phase transitions in condensed matter systems.