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Related Concept Videos

Metallic Solids02:37

Metallic Solids

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. Many...
Valence Bond Theory02:42

Valence Bond Theory

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...
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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...
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams
Bonding in Metals02:32

Bonding in Metals

Metallic bonds are formed between two metal atoms. A simplified model to describe metallic bonding has been developed by Paul Drüde called the “Electron Sea Model”.
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied first.

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Related Experiment Video

Updated: Jul 4, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
08:55

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

Published on: June 7, 2018

Structural ordering in Cd(x)Pb(1-x)F2 alloys: a combined molecular dynamics and solid state NMR study.

Adalberto Picinin1, Rashmi R Deshpande, Andrea S S de Camargo

  • 1Instituto de Fisica de São Carlos, USP, C.P. 369, 13560-970 São Carlos, São Paul, Brazil.

The Journal of Chemical Physics
|June 17, 2008
PubMed
Summary

Molecular dynamics simulations reveal that binary cadmium-lead fluoride (Cd(x)Pb(1-x)F(2)) alloys exhibit intrinsic phase segregation. Experimental NMR data confirm this non-statistical distribution, indicating a tendency for PbF(2)-rich domains.

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Last Updated: Jul 4, 2026

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
08:55

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Published on: June 7, 2018

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Sputter Growth and Characterization of Metamagnetic B2-ordered FeRh Epilayers

Published on: October 5, 2013

Area of Science:

  • Materials Science
  • Computational Chemistry
  • Solid-State Physics

Background:

  • Binary alloys like cadmium-lead fluoride (Cd(x)Pb(1-x)F(2)) are crucial in various applications.
  • Understanding their structural properties and phase behavior is essential for material design.
  • Eutectic phenomena in alloys are complex and require advanced simulation and experimental techniques.

Purpose of the Study:

  • To investigate the structural properties and phase segregation tendencies in Cd(x)Pb(1-x)F(2) alloys using molecular dynamics simulations.
  • To analyze the local fluorine environments and their distribution as a function of alloy composition.
  • To experimentally validate the simulation predictions using high-resolution (19)F solid-state NMR spectroscopy.

Main Methods:

  • Molecular dynamics (MD) simulations employing a two-body Buckingham interaction potential.
  • Analysis of simulation data based on five local fluorine environments, Q((n)), defined by Pb nearest neighbors.
  • Experimental validation using high-resolution (19)F solid-state NMR spectroscopy on six alloy compositions.

Main Results:

  • MD simulations accurately described structural properties and indicated a non-statistical distribution of local fluorine environments.
  • The simulations suggested an intrinsic phase segregation tendency in the undercooled melt during cooling.
  • NMR data confirmed the non-statistical population distribution and supported the intrinsic segregation of PbF(2)-rich domains, with preferred Q((2)) and Q((4)) formations and substatistical Q((3)) populations.

Conclusions:

  • Molecular dynamics simulations provide valuable insights into the behavior of Cd(x)Pb(1-x)F(2) alloys.
  • There is strong evidence for an intrinsic phase segregation tendency in these alloys, favoring PbF(2)-rich domains.
  • The combination of MD simulations and (19)F NMR spectroscopy offers a powerful approach to understanding alloy microstructures and phase behavior.