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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.
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The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
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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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Inductively coupled plasma–mass spectrometry (ICP–MS) is a highly selective and sensitive technique for accurate elemental analysis. Though the analysis of ICP–MS mass spectra is comparatively straightforward, it is affected by spectroscopic and non-spectroscopic interferences. Spectroscopic interferences arise when the plasma contains ionic species with an m/z value the same as the analyte ion. Spectroscopic interference can be categorized as isobaric, polyatomic ions, and...
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Recrystallization is a purification technique used to separate impurities from solid compounds. In this technique, no chemical reactions occur. Instead, it exploits physical properties only, specifically, the solubility differences between the desired compound and impurities, either at a single temperature or at different temperatures, and under other selected conditions. The solid-solution equilibrium (solubility equilibrium) of each component in the solution represents a binary phase...
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Evidence-based recommender system for high-entropy alloys.

Minh-Quyet Ha1, Duong-Nguyen Nguyen1, Viet-Cuong Nguyen2

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This study introduces an evidence-based material recommender system (ERS) to discover high-entropy alloys (HEAs). The novel system outperforms existing methods, aiding in the identification of new magnetic HEAs with desirable properties.

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Alloy Design

Background:

  • Exploring high-entropy alloys (HEAs) is challenging due to vast combinatorial possibilities and limited, biased data.
  • Existing data-driven methods struggle with descriptor design and data scarcity.

Purpose of the Study:

  • To develop an advanced, evidence-based material recommender system (ERS) for efficient high-entropy alloy discovery.
  • To overcome limitations of current data-driven approaches in HEA exploration.

Main Methods:

  • Developed an evidence-based recommender system (ERS) utilizing Dempster-Shafer theory for uncertainty reasoning.
  • Modeled, collected, and combined evidence from HEA phase existence data without relying on material descriptors.
  • Evaluated ERS performance against matrix-factorization and supervised-learning recommenders using four alloy datasets.

Main Results:

  • The ERS demonstrated superior performance in recommending high-entropy alloys compared to existing methods across multiple datasets.
  • Achieved strong extrapolation capabilities for recommending complex quaternary and quinary HEAs.
  • Experimentally validated a recommended Fe-Co-based magnetic HEA (FeCoMnNi) with a body-centered cubic structure.

Conclusions:

  • The Dempster-Shafer theory-based ERS offers a robust and effective approach for high-entropy alloy discovery.
  • The system overcomes key challenges in HEA exploration, including data limitations and descriptor design.
  • Validated experimental results confirm the practical utility of the ERS in identifying novel magnetic materials.