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Interatomic potentials for hydrogen in a-iron based on density functional theory
Physical Review B (2009)
  • Ashwin Ramasubramaniam, University of Massachusetts - Amherst
  • Emily A Carter
  • Mitsuhiro Itakura
We present two interatomic potentials for hydrogen in α–iron based on the embedded atom method potentials for iron developed by Mendelev et al. Philos. Mag. 83 3977 (2003) and Ackland et al. J. Phys.: Condens. Matter 16 S2629 (2004). Since these latter potentials are unique among existing iron potentials in their ability to produce the same core structure for screw dislocations as density functional theory (DFT) calculations, our interatomic potentials for hydrogen in iron also inherit this important feature. We use an extensive database of energies and atomic configurations from DFT calculations to fit the cross interaction of hydrogen with iron. Detailed tests on the dissolution and diffusion of hydrogen in bulk α–iron, as well as the binding of H to vacancies, free surfaces, and dislocations, indicate that our potentials are in excellent overall agreement with DFT calculations.
Publication Date
May, 2009
Publisher Statement
Doi:10.1103/PhysRevB.79.174101 Copyright 2009 by the American Physical Society.
Citation Information
Ashwin Ramasubramaniam, Emily A Carter and Mitsuhiro Itakura. "Interatomic potentials for hydrogen in a-iron based on density functional theory" Physical Review B Vol. 79 Iss. 17 (2009)
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