Development of new interatomic potentials appropriate for crystalline and liquid iron

  title={Development of new interatomic potentials appropriate for crystalline and liquid iron},
  author={M. Mendelev and S. Han and D. Srolovitz and G. Ackland and D. Sun and M. Asta},
  journal={Philosophical Magazine},
  pages={3977 - 3994}
  • M. Mendelev, S. Han, +3 authors M. Asta
  • Published 2003
  • Chemistry
  • Philosophical Magazine
  • Two procedures were developed to fit interatomic potentials of the embedded-atom method (EAM) form and applied to determine a potential which describes crystalline and liquid iron. While both procedures use perfect crystal and crystal defect data, the first procedure also employs the first-principles forces in a model liquid and the second procedure uses experimental liquid structure factor data. These additional types of information were incorporated to ensure more reasonable descriptions of… CONTINUE READING
    861 Citations
    Atomistic modeling of thermodynamic equilibrium and polymorphism of iron.
    • 38


    Determination of alloy interatomic potentials from liquid-state diffraction data
    • 31
    Modified embedded-atom potentials for cubic materials and impurities.
    • Baskes
    • Materials Science, Medicine
    • Physical review. B, Condensed matter
    • 1992
    • 1,391
    Interatomic Potentials from First-Principles Calculations: The Force-Matching Method
    • 1,091
    • Highly Influential
    • PDF
    Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals
    • 4,934
    • PDF
    Applications of a tight-binding total-energy method for transition and noble metals: Elastic constants, vacancies, and surfaces of monatomic metals.
    • 434
    • PDF
    A simple empirical N-body potential for transition metals
    • 2,458
    Second nearest-neighbor modified embedded atom method potentials for bcc transition metals
    • 400
    • Highly Influential
    The Structure of Non-Crystalline Materials
    • 200
    Second nearest-neighbor modified embedded-atom-method potential
    • 379