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Related Concept Videos

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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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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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.
CFT focuses on...
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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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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 - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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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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Valence Bond Theory02:42

Valence Bond Theory

11.7K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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Structure of amorphous Ag/Ge/S alloys: experimentally constrained density functional study.

J Akola1, B Beuneu, R O Jones

  • 1Department of Physics, Tampere University of Technology, PO Box 692, FI-33101 Tampere, Finland. COMP Centre of Excellence, Department of Applied Physics, Aalto University, FI-00076 Aalto, Finland.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
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Simulations reveal amorphous Ag/Ge/S alloys exhibit high silver ion mobility, crucial for solid-state electrolytes and memristor applications. These findings align with experimental data, enhancing understanding of these promising materials.

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Area of Science:

  • Materials Science and Engineering
  • Computational Chemistry
  • Solid-State Physics

Background:

  • Amorphous chalcogenide alloys, particularly those containing silver (Ag), germanium (Ge), and sulfur (S), are of significant interest.
  • These materials show potential for advanced electronic applications, including memristors and solid-state electrolytes, due to their unique properties.

Purpose of the Study:

  • To determine the structural and dynamic properties of amorphous Ag/Ge/S and Ge/S alloys using computational simulations.
  • To validate simulation results by comparing them with experimental data, including X-ray diffraction and extended X-ray absorption fine structure.
  • To investigate the factors contributing to the high ionic conductivity observed in these alloys.

Main Methods:

  • Large-scale (500 atoms) density functional and molecular dynamics simulations were employed.
  • Experimental techniques such as X-ray diffraction and neutron diffraction were used for comparison.
  • Extended X-ray absorption fine structure (EXAFS) data was integrated with simulation findings.

Main Results:

  • Excellent agreement was found between large-scale simulations and experimental results for amorphous Ag/Ge/S.
  • A detailed comparison of the structural characteristics between Ge/S and Ag/Ge/S alloys was performed.
  • Calculated electronic structures, vibrational densities of states, ionic mobilities, and cavity distributions were analyzed.

Conclusions:

  • The high ionic mobility of silver (Ag) in amorphous Ag/Ge/S is strongly correlated with the presence of cavities within the material structure.
  • This mobility facilitates ion transport via jumps to neighboring vacant sites, a key mechanism for solid-state electrolyte applications.
  • The study provides a comprehensive understanding of the structure-property relationships in these amorphous alloys, supporting their development for memristor technology.