Classical Many-Body Potential for Concentrated Alloys and the Inversion of Order in Iron-Chromium Alloys
- 10 August 2005
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 95 (7), 075702
- https://doi.org/10.1103/physrevlett.95.075702
Abstract
Atomistic simulations of alloys at the empirical level face the challenge of correctly modeling basic thermodynamic properties. In this Letter we propose a methodology to generalize many-body classic potentials to incorporate complex formation energy curves. Application to Fe-Cr allows us to correctly predict the order vs segregation tendency in this alloy, as observed experimentally and calculated with ab initio techniques, providing in this way a potential suitable for radiation damage studies.Keywords
This publication has 10 references indexed in Scilit:
- Thermodynamics of an empirical potential description of Fe–Cu alloysJournal of Nuclear Materials, 2005
- Modeling of chromium precipitation in Fe-Cr alloysPhysical Review B, 2004
- Development of new interatomic potentials appropriate for crystalline and liquid ironPhilosophical Magazine, 2003
- Ab initio formation energies of Fe–Cr alloysJournal of Nuclear Materials, 2003
- Numerical evaluation of the exact phase diagram of an empirical Hamiltonian: Embedded atom model for the Au-Ni systemPhysical Review B, 2002
- The embedded-atom method: a review of theory and applicationsMaterials Science Reports, 1993
- Modified embedded-atom potentials for cubic materials and impuritiesPhysical Review B, 1992
- Many-body potentials and atomic-scale relaxations in noble-metal alloysPhysical Review B, 1990
- First Measurement of Short-Range-Order Inversion as a Function of Concentration in a Transition AlloyPhysical Review Letters, 1984
- Chemical SRO effects in ferromagnetic Fe alloys in relation to electronic band structureJournal of Physics F: Metal Physics, 1983