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Related Concept Videos

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.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and...
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Van der Waals Interactions01:24

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Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
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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.
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The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
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The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
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The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
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An optimized interatomic potential for Cu-Ni alloys with the embedded-atom method.

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  • 1Institute of Informatics, Istanbul Technical University, Maslak, 34469 Istanbul, Turkey.

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We developed a new model potential for copper-nickel alloys using the embedded-atom method (EAM). This potential accurately predicts various material properties, aiding in alloy design and simulation.

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Area of Science:

  • Materials Science
  • Computational Physics
  • Condensed Matter Physics

Background:

  • Accurate interatomic potentials are crucial for simulating material properties.
  • The embedded-atom method (EAM) is a widely used formalism for metallic systems.
  • Developing reliable potentials for alloys like copper-nickel (Cu-Ni) presents challenges.

Purpose of the Study:

  • To develop a robust semi-empirical, many-body model potential for Cu-Ni alloys.
  • To improve upon existing EAM formalisms with a modified charge density profile and advanced optimization.
  • To validate the potential against experimental and first-principles data.

Main Methods:

  • Utilized the embedded-atom method (EAM) formalism.
  • Incorporated a modified charge density profile for enhanced accuracy.
  • Employed an improved optimization technique for potential fitting.
  • Calibrated the potential using experimental and first-principles data for Cu, Ni, and Cu-Ni compounds.

Main Results:

  • The developed potential accurately reproduces lattice constants, cohesive energies, bulk modulus, and elastic constants.
  • Computed properties for pure Cu and Ni, and Cu-Ni alloys, including melting points and mixing enthalpy.
  • Investigated defect properties like vacancy and interstitial formation energies.
  • Analyzed diffusion barriers on Cu and Ni surfaces.

Conclusions:

  • The new EAM-based potential provides a reliable description of Cu-Ni alloy properties.
  • The model is suitable for atomistic simulations of mechanical, thermal, and diffusion behaviors.
  • This work contributes to the accurate computational modeling of binary alloys.