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Related Concept Videos

Trends in Lattice Energy: Ion Size and Charge02:54

Trends in Lattice Energy: Ion Size and Charge

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An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
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The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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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.
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Trapping of Micro Particles in Nanoplasmonic Optical Lattice
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Lattice Phase Field Model for Nanomaterials.

Pingping Wu1,2, Yongfeng Liang3

  • 1Department of Materials Science and Engineering, Xiamen Institute of Technology, Xiamen 361021, China.

Materials (Basel, Switzerland)
|December 10, 2021
PubMed
Summary
This summary is machine-generated.

A new lattice phase field model simulates nanoscale material microstructures by matching simulation grid spacing to real material lattice parameters. This approach enables accurate modeling of complex nanostructures like ferroelectric superlattices and ferromagnetic composites.

Keywords:
ferroelectricsferromagneticsgrain growthphase field model

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Nanotechnology

Background:

  • Simulating nanoscale material microstructures requires models that accurately capture atomic-scale features.
  • Traditional phase field models may not inherently resolve the lattice parameter length scale.
  • Bridging the gap between continuum models and atomic structures is crucial for materials design.

Purpose of the Study:

  • To develop and present a lattice phase field model for simulating nanoscale material microstructures.
  • To demonstrate the model's capability in handling complex nanostructures at the lattice parameter scale.
  • To explore the application of this model for ferroelectric, ferromagnetic, and stress-induced phenomena.

Main Methods:

  • Development of a lattice phase field model with grid spacing rescaled to the lattice parameter.
  • Implementation of two distinct approaches to solve phase field equations at the lattice scale.
  • Application of the model to simulate ferroelectric superlattices, ferromagnetic composites, and stress-driven grain growth.

Main Results:

  • Successful simulation of complex nanostructures, including ferroelectric superlattices and ferromagnetic composites.
  • Demonstration of the lattice phase field model's capability to capture microstructural evolution at the atomic scale.
  • Validation of the model's potential for studying phenomena like stress-induced grain growth in nanomaterials.

Conclusions:

  • The developed lattice phase field model effectively simulates nanoscale material microstructures at the lattice parameter scale.
  • The model shows significant potential for designing and understanding advanced nanostructured materials.
  • Further research directions include exploring model limitations and expanding its application scope.