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Related Concept Videos

Other Nuclides: 31P, 19F, 15N NMR01:16

Other Nuclides: 31P, 19F, 15N NMR

441
Many organic, inorganic, and biological molecules contain spin-half nuclei such as nitrogen-15, fluorine-19, and phosphorus-31. As a result, NMR studies of these nuclei have found extensive applications in chemical and biological research.
While fluorine-19 and phosphorous-31 have high natural abundances (100%) and positive gyromagnetic ratios, nitrogen-15 has a low natural abundance and a negative gyromagnetic ratio. However, nitrogen-15 is still preferred over nitrogen-14 (which has a...
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Atomic Radii and Effective Nuclear Charge03:08

Atomic Radii and Effective Nuclear Charge

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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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Atomic Nuclei: Nuclear Magnetic Moment00:59

Atomic Nuclei: Nuclear Magnetic Moment

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All atomic nuclei are positively charged. When they have a nonzero spin, they behave like rotating charges. As a consequence of their charge and spin, these nuclei generate a magnetic field (B). This, in turn, gives rise to a magnetic moment (μ), which is randomly oriented in the absence of an external magnetic field. When an external magnetic field (B0) is applied, the magnetic moment vectors can align with the field or against it in 2 + 1 orientations. A hydrogen nucleus, which is just a...
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Atomic Emission Spectroscopy: Overview01:20

Atomic Emission Spectroscopy: Overview

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Atomic emission spectroscopy (AES) is an analytical technique used to determine the elemental composition of a sample by analyzing the light emitted from excited atoms. In AES, atoms in a sample are excited to higher energy levels by thermal energy from high-temperature sources, such as plasma, arcs, or sparks. When these excited atoms return to lower energy states, they emit light at specific wavelengths characteristic of each element. The resulting atomic emission spectrum, which consists of...
2.4K
Atomic Nuclei: Nuclear Spin State Population Distribution01:14

Atomic Nuclei: Nuclear Spin State Population Distribution

1.1K
Near absolute zero temperatures, in the presence of a magnetic field, the majority of nuclei prefer the lower energy spin-up state to the higher energy spin-down state. As temperatures increase, the energy from thermal collisions distributes the spins more equally between the two states. The Boltzmann distribution equation gives the ratio of the number of spins predicted in the spin −½ (N−) and spin +½ (N+) states.
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Electron Affinity03:07

Electron Affinity

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The electron affinity (EA) is the energy change for adding an electron to a gaseous atom to form an anion (negative ion).
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Related Experiment Video

Updated: Aug 24, 2025

Visualizing Uniaxial-strain Manipulation of Antiferromagnetic Domains in Fe1+YTe Using a Spin-polarized Scanning Tunneling Microscope
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A reference-free MEAM potential forα-Fe andγ-Fe.

Rutger J Slooter1, Marcel H F Sluiter1, Winfried G T Kranendonk2

  • 1Department of Materials Science and Engineering, Delft University of Technology, Delft, The Netherlands.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|October 24, 2022
PubMed
Summary

A new reference-free modified embedded atom method (RF-MEAM) potential for iron accurately models bcc and fcc iron phases. This advanced potential is crucial for simulating steel transformations in the 800-1300 K range.

Keywords:
EAMRF-MEAMinteratomic potentialiron

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Area of Science:

  • Materials Science
  • Computational Materials Science
  • Condensed Matter Physics

Background:

  • Accurate interatomic potentials are essential for molecular dynamics simulations of materials.
  • Existing potentials may not adequately capture the complex behavior of iron phases, especially within critical temperature ranges for steel processing.
  • The embedded atom method (EAM) and its modifications are widely used for modeling metallic systems.

Purpose of the Study:

  • To develop and validate a novel reference-free modified embedded atom method (RF-MEAM) potential for iron.
  • To enable accurate prediction of both body-centered cubic (bcc, α-Fe) and face-centered cubic (fcc, γ-Fe) lattice properties.
  • To facilitate simulations of iron phase transformations and related phenomena in the 800-1300 K temperature range.

Main Methods:

  • Construction of a reference-free modified embedded atom method (RF-MEAM) potential for iron.
  • Validation against established experimental and computational data for lattice properties.
  • Comparison with existing (M)EAM potentials commonly employed in molecular dynamics simulations.
  • Assessment of the potential's performance in predicting point defect, surface, and stacking fault energies.

Main Results:

  • The developed RF-MEAM potential accurately reproduces bcc and fcc iron lattice properties.
  • It demonstrates excellent agreement with experimental data in the critical 800-1300 K temperature range.
  • The potential shows superior performance in predicting point defect, free surface, and stacking fault energies compared to other potentials.
  • Nishiyama-Wassermann and Kurdjumov-Sachs orientation relationships and interface energies for α-Fe/γ-Fe interphases are well reproduced.

Conclusions:

  • The new RF-MEAM potential offers a significant advancement for simulating iron and steel behavior.
  • It provides a reliable tool for molecular dynamics simulations, particularly for phase transformations in steel.
  • The potential's compatibility with standard simulation software like LAMMPS enhances its practical applicability.