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Related Concept Videos

Metallic Solids02:37

Metallic Solids

18.5K
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....
18.5K
Recrystallization: Solid–Solution Equilibria01:10

Recrystallization: Solid–Solution Equilibria

1.1K
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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Structures of Solids02:22

Structures of Solids

14.3K
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...
14.3K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.9K
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...
26.9K
Molecular and Ionic Solids02:54

Molecular and Ionic Solids

17.3K
Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
17.3K
Network Covalent Solids02:18

Network Covalent Solids

13.6K
Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
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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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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

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A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy.

Shiddartha Paul1,2, Daniel Schwen3, Michael P Short4

  • 1Department of Mechanical Engineering, University of Alabama, Tuscaloosa, AL 35487, USA.

Materials (Basel, Switzerland)
|April 13, 2023
PubMed
Summary
This summary is machine-generated.

Researchers developed a new atomistic potential for Fe-Cr-Si-Mo alloys, crucial for high-temperature applications like nuclear reactors. This model accurately predicts material properties, aiding in the design of advanced alloys for extreme environments.

Keywords:
MEAMalloy developmentmolecular dynamicsnuclear fuel materials

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Physical Metallurgy

Background:

  • Ferritic-martensitic steels, like T91, are vital for high-temperature applications.
  • Understanding their mechano-chemical properties at an atomistic level is essential for further development.
  • Current models may not fully capture the complex behavior of these alloys.

Purpose of the Study:

  • To develop a modified embedded-atom method (MEAM) potential for the Fe-Cr-Si-Mo quaternary alloy system.
  • To accurately model thermomechanical properties using a multi-objective optimization approach.
  • To provide a tool for atomistic simulations of T91 steel and similar alloys.

Main Methods:

  • Utilized a multi-objective optimization approach to develop the MEAM potential.
  • Fitted the potential to thermomechanical properties from density functional theory (DFT) calculations and experimental data.
  • Validated the potential by comparing calculated elastic constants, thermal expansion, and self-diffusion coefficients with existing data.

Main Results:

  • The developed MEAM potential shows good agreement for elastic constants in binary interactions compared to ab initio calculations.
  • Computed thermal expansion and self-diffusion coefficients align well with established literature values.
  • The potential accurately represents the Fe-Cr-Si-Mo quaternary system.

Conclusions:

  • The new MEAM potential provides reliable atomistic insights into Fe-Cr-Si-Mo alloys.
  • This tool can significantly aid in the design and understanding of alloys for demanding, high-temperature applications.
  • Facilitates the development of advanced materials for nuclear reactors and other harsh environments.