• DOI:10.1080/14786430310001613264
Corpus ID: 4119718

Development of new interatomic potentials appropriate for crystalline and liquid iron

@article{Mendelev2003DevelopmentON,
  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},
  year={2003},
  volume={83},
  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

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