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An embedded atom method interatomic potential for the zirconium-iron system.

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Title: An embedded atom method interatomic potential for the zirconium-iron system.
Authors: Saidi, P.1 peyman.saidi@queensu.ca, Dai, C.1, Power, T.2, Yao, Z.1, Daymond, M.R.1
Source: Computational Materials Science. Jun2017, Vol. 133, p6-13. 8p.
Subjects: Interatomic angles, Molecular dynamics, Monte Carlo method, Zirconium alloys, Iron alloys, Ab initio quantum chemistry methods
Abstract: We present a new interatomic potential suitable for molecular dynamics and Monte Carlo simulations of crystalline Zr-Fe alloys, specialized for the Zr rich side of the phase diagram. To provide input data for developing the potential, ab initio calculations were performed. We show that the potential accurately predicts the formation energy and the lattice parameter of both stable and metastable intermetallic compounds. In addition, predictions of the potential regarding the stability of self-interstitials are in agreement with first principle method calculations. Finally, the capability of the potential in dynamic simulations is examined by employing variance-constrained semi-grand-canonical ensemble to study the segregation of Fe atoms at a vacancy dislocation loop for Zr-2 at.%Fe. We observe phase stability in agreement with the Zr-Fe phase diagram, in addition to the experimentally observed segregation of dissolved Fe atoms in the dislocation loop. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
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Abstract:We present a new interatomic potential suitable for molecular dynamics and Monte Carlo simulations of crystalline Zr-Fe alloys, specialized for the Zr rich side of the phase diagram. To provide input data for developing the potential, ab initio calculations were performed. We show that the potential accurately predicts the formation energy and the lattice parameter of both stable and metastable intermetallic compounds. In addition, predictions of the potential regarding the stability of self-interstitials are in agreement with first principle method calculations. Finally, the capability of the potential in dynamic simulations is examined by employing variance-constrained semi-grand-canonical ensemble to study the segregation of Fe atoms at a vacancy dislocation loop for Zr-2 at.%Fe. We observe phase stability in agreement with the Zr-Fe phase diagram, in addition to the experimentally observed segregation of dissolved Fe atoms in the dislocation loop. [ABSTRACT FROM AUTHOR]
ISSN:09270256
DOI:10.1016/j.commatsci.2017.02.028