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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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Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
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Non-stoichiometric defects refer to a type of defect in the crystal structure of a compound where the ratio of its constituent elements deviates from the ideal stoichiometric ratio. There are two main types of non-stoichiometric defects: metal excess defects and metal deficiency defects.Metal excess defects occur when there is a slight surplus of metal ions than what is required by the stoichiometric ratio of the compound. For example, heating a sodium chloride crystal in sodium vapor results...
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Isomerism in Complexes
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In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
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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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Exploring the structural complexity of intermetallic compounds by an adaptive genetic algorithm.

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Predicting crystal structures of novel nanoscale materials is now possible with advanced algorithms. This aids in developing high-performance permanent magnets without rare-earth elements, solving puzzles in complex intermetallic compounds.

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Area of Science:

  • Materials Science
  • Crystallography
  • Computational Materials Science

Background:

  • Solving crystal structures of novel nanoscale phases is challenging due to disorder and competing polymorphs.
  • Rapid quenching techniques often result in complex materials with nanoscale grains.

Purpose of the Study:

  • To present a novel computational approach for predicting crystal structures of unknown phases without prior assumptions.
  • To apply this method to solve complex crystal structures of Zr2Co11 polymorphs.
  • To identify the hard magnetic phase and understand the origin of high coercivity in Zr2Co11.

Main Methods:

  • Utilizing advances in computer speed and sophisticated algorithms for ab initio structure prediction.
  • Employing a method that does not assume Bravais lattice type, atom basis, or unit cell dimensions.
  • Applying the approach to analyze the orthorhombic, rhombohedral, and hexagonal polymorphs of Zr2Co11.

Main Results:

  • Successfully predicted and solved the complex crystal structures of Zr2Co11 polymorphs.
  • Identified the specific hard magnetic phase responsible for high coercivity.
  • Provided insights into the origin of high coercivity in this intermetallic compound.

Conclusions:

  • The developed computational approach is effective for exploring complex materials with nanoscale grains.
  • This work resolves a long-standing puzzle regarding the crystal structures of Zr2Co11.
  • The findings guide the development of high-performance permanent magnets without rare-earth elements.