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X-ray Crystallography02:18

X-ray Crystallography

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The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
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X-ray diffraction or XRD is an analytical tool that utilizes X-rays to study ordered structures such as crystalline organic and inorganic samples, polycrystalline materials, proteins, carbohydrates, and drugs.
According to Bragg's law, when X-rays strike the sample positioned on a stage, the rays are  scattered by the electron clouds around the sample atoms. The  X-ray diffraction or scattering is caused by constructive interference of the X-ray waves that reflect off the internal...
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Crystal Field Theory - Octahedral Complexes02:58

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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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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

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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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Stress-Strain Diagram - Brittle Materials01:24

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Brittle materials, including glass, cast iron, and stone, exhibit unique characteristics. They fracture without considerable change in their elongation rate, indicating that their breaking and ultimate strength are equivalent. Such materials also show lower strain levels at the point of rupture. The failure in brittle materials predominantly results from normal stresses, as evidenced by the rupture created along a surface perpendicular to the applied load. These materials do not display...
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Three-Dimensional Analysis of Strain01:29

Three-Dimensional Analysis of Strain

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Three-dimensional strain analysis is crucial for understanding how materials deform under stress, particularly in elastic, homogeneous materials. This method employs principal stress axes to simplify complex stress states into more understandable forms. Subjected to stress, a small cubic element within a material either expands or contracts along these axes, transforming into a rectangular parallelepiped. This transformation effectively illustrates the material's deformation. The principal...
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Related Experiment Video

Updated: Aug 13, 2025

Stress Distribution During Cold Compression of Rocks and Mineral Aggregates Using Synchrotron-based X-Ray Diffraction
10:36

Stress Distribution During Cold Compression of Rocks and Mineral Aggregates Using Synchrotron-based X-Ray Diffraction

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First-contact-breaking distributions in strained disordered crystals.

Roshan Maharana1, Jishnu N Nampoothiri1,2, Kabir Ramola1

  • 1Centre for Interdisciplinary Sciences, Tata Institute of Fundamental Research, Hyderabad 500107, India.

Physical Review. E
|January 21, 2023
PubMed
Summary

We found the exact probability distribution for stress drops in disordered crystals, linking them to particle contact breaks. This discovery aids in understanding material failure under strain.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Statistical Mechanics

Background:

  • Disordered materials exhibit complex mechanical behaviors.
  • Understanding the initiation of failure, such as stress drops, is crucial for material design.
  • Quenched disorder, like particle size polydispersity, significantly influences material response.

Purpose of the Study:

  • To derive exact probability distributions for the strain at which the first stress drop occurs in uniformly strained disordered crystals.
  • To theoretically and numerically characterize these initial stress drop events.
  • To identify stress drops with the first-contact-breaking event in systems with quenched disorder.

Main Methods:

  • Derivation of exact probability distributions using theoretical analysis.
  • Numerical simulations of quasistatic volumetric strain on disordered soft particle systems.
  • Development of a general technique mapping contact-breaking events to convex polytope volumes.
  • Exact numerical computation of polytope volumes for systems with varying numbers of defects.

Main Results:

  • First stress drop events are identified with the first-contact-breaking event.
  • A general technique precisely determines the distribution of strains at first stress drops.
  • Numerical computations of polytope volumes show excellent agreement with direct simulation results.
  • An uncorrelated contact-breaking event model accurately reproduces simulation-derived strain distributions.

Conclusions:

  • The study provides an exact theoretical framework for understanding initial failure events in disordered crystalline materials.
  • The developed mapping to convex polytope volumes offers a powerful analytical tool.
  • The findings are validated by numerical simulations, confirming the link between contact breakage and stress drops.