Development of an interatomic potential for phosphorus impurities in α-iron

By Graeme J. Ackland, M. Mendelev, David J. Srolovitz, Seungwu Han, A. Barashev. 2004

615 citations recorded by the source corpus.

We present the derivation of an interatomic potential for the iron–phosphorus system based primarily on ab initio data. Transferability in this system is extremely problematic, and the potential is intended specifically to address the problem of radiation damage and point defects in iron containing low concentrations of phosphorus atoms. Some preliminary molecular dynamics calculations show that P strongly affects point defect migration.

Subfields: Computational Mechanics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/bf9951fd198ac4e731f07f4fd4b89aeb4f3f1137

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Mechanics

1. P. Choi
2. Dierk Raabe
3. D. Ponge
4. M. Herbig
5. Ju Li

In Materials Chemistry

1. Dierk Raabe
2. D. Ponge
3. Ju Li
4. S. Ogata
5. P. Choi
6. M. Herbig
7. S. Sandlöbes
8. Peter Gumbsch

Citations in the corpus

• The Interaction of Dislocations and Hydrogen-vacancy Complexes and Its Importance for Deformation- induced Proto Nano-voids Formation in α-Fe (2015, methodology): “The atomic interaction in FeeH systemwas described by an embedded atom method (EAM) potential (Ackland et al., 2004; Daw and Baskes, 1984; Ramasubramaniam et al., 2009).”
• Grain boundary segregation engineering in metallic alloys: A pathway to the design of interfaces (2014, positive): “Also, important progress is stimulated by using molecular dynamics and molecular statics simulations in conjunction with improved interatomic potentials that are in part based on DFT simulations [102].”
• Hydrogen embrittlement controlled by reaction of dislocation with grain boundary in alpha-iron (2018, methodology): “The Fe-Fe interaction in this potential is the same as the EAM potential for pure iron fitted by Mendelev and co-workers (Ackland et al., 2004; Mendelev et al., 2003), which was shown to be able to give good description of the mechanical properties of -Fe (Möller and Bitzek, 2014).”