First-principles potentials in modeling structure and thermodynamics of Fe-Ni alloys
Physical Review B, ISSN: 0163-1829, Vol: 39, Issue: 17, Page: 12469-12483
1989
- 16Citations
- 5Captures
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Article Description
First-principles local-density-functional (LD) calculations on small clusters were used to construct interaction potentials for iron and iron-nickel systems. The effective pair potential ij of the semiempirical embedded-atom method (EAM) was adopted for Ni-Fe and Fe-Fe interactions using differences: LD=EAM and the Ni-Ni potential of Daw et al. The density-dependent embedding-energy function F() of Fe was adjusted to conform to known scaling laws. The calculation of LD pair potentials was carried out for a number of FemNin clusters to determine suitable procedures for extracting. The effective potentials thus determined were applied to bulk and Fe-Ni alloys in molecular-dynamics simulations to determine equilibrium surface and bulk structures, and thermodynamical properties. The calculated bulk properties of Ni satisfactorily reproduce previous simulation results and experiment; those of bcc iron agree fairly well with experimental results. Moreover, certain properties such as vacancy-formation enthalpies are sufficiently sensitive to be useful in guiding further refinement of the potential. © 1989 The American Physical Society.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=0000212276&origin=inward; http://dx.doi.org/10.1103/physrevb.39.12469; http://www.ncbi.nlm.nih.gov/pubmed/9948113; https://link.aps.org/doi/10.1103/PhysRevB.39.12469; http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.39.12469/fulltext; http://link.aps.org/article/10.1103/PhysRevB.39.12469
American Physical Society (APS)
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