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Related Concept Videos

Phase Diagrams02:39

Phase Diagrams

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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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Energy Bands in Solids01:01

Energy Bands in Solids

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Isolated atoms have discrete energy levels that are well described by the Bohr model. And, it quantifies the energy of an electron in a hydrogen atom as En. Higher quantum numbers 'n' yield less negative, closer electron energy levels.
 Band Formation:
When atoms are brought close together, as in a solid, these discrete energy levels begin to split due to the overlap of electron orbitals from adjacent atoms. This split occurs because of the Pauli exclusion principle, which states...
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Metallic Solids02:37

Metallic Solids

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Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
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Structures of Solids02:22

Structures of Solids

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Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
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Network Covalent Solids02:18

Network Covalent Solids

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Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
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Molecular and Ionic Solids02:54

Molecular and Ionic Solids

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Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
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Using reweighting and free energy surface interpolation to predict solid-solid phase diagrams.

Natalie P Schieber1, Eric C Dybeck2, Michael R Shirts1

  • 1Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, Colorado 80309, USA.

The Journal of Chemical Physics
|April 16, 2018
PubMed
Summary
This summary is machine-generated.

Predicting crystal polymorph stability is crucial for materials science. This study introduces a new multistate reweighting approach for accurate solid-solid phase diagram determination, improving computational efficiency.

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Area of Science:

  • Computational materials science
  • Chemical physics
  • Crystallography

Background:

  • Physical properties of organic molecules depend on crystal packing (polymorphs).
  • Accurate prediction of the most stable polymorph (lowest Gibbs free energy) is vital for pharmaceuticals, dyes, and semiconductors.
  • Current computational methods for predicting polymorph stability can be time-consuming.

Purpose of the Study:

  • To introduce and validate a novel computational approach for determining solid-solid phase diagrams.
  • To apply this method to construct the phase diagram of solid benzene.
  • To improve the efficiency and accuracy of predicting crystalline material behavior.

Main Methods:

  • Utilizing multistate reweighting techniques for free energy calculations.
  • Performing molecular sampling at various temperature and pressure states.
  • Interpolating free energy differences to construct the phase diagram.
  • Estimating uncertainties in the calculated phase boundaries.

Main Results:

  • Successfully generated the phase diagram for solid benzene.
  • Demonstrated that multistate reweighting scales favorably with system size.
  • Validated the phase diagram through multiple measures.
  • Provided a method for straightforward uncertainty estimation.

Conclusions:

  • The developed multistate reweighting approach offers an efficient and accurate way to determine solid-solid phase diagrams.
  • This method can significantly aid in the design and prediction of molecular crystalline solids.
  • The improved computational scaling makes it suitable for larger and more complex systems.