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An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems
Xiaowang W Zhou1, Michael E Foster1, Ryan B Sills1
1Sandia National Laboratories, Livermore, California, 94550.
Journal of Computational Chemistry
|November 1, 2018
Summary
Scientists developed a new interatomic potential for iron-nickel-chromium (Fe-Ni-Cr) stainless steels. This potential enables accurate atomistic simulations of mechanical properties for these vital structural materials.
Area of Science:
- Materials Science
- Computational Materials Science
- Condensed Matter Physics
Background:
- Fe-Ni-Cr stainless steels possess excellent strength and corrosion resistance, making them crucial structural materials.
- Atomistic simulations of stainless steel mechanical properties are hindered by the absence of accurate interatomic potentials.
Purpose of the Study:
- To develop a high-fidelity interatomic potential for Fe-Ni-Cr stainless steels.
- To enable reliable molecular dynamics simulations for these alloys.
Main Methods:
- Density Functional Theory (DFT) guided development of a new Embedded Atom Method (EAM) potential.
- Validation through molecular dynamics simulations of Fe-Ni-Cr alloys across various compositions.
Main Results:
- The developed EAM potential facilitates stable high-temperature molecular dynamics simulations.
- Accurate reproduction of stacking fault energy, crucial for plastic deformation mechanisms.
- Reasonable prediction of elastic constants, energies, and volumes for diverse alloy compositions.
Conclusions:
- The new Fe-Ni-Cr potential is suitable for studying mechanical properties of austenitic and ferritic stainless steels.
- This advancement supports research and development in scientific and industrial applications of stainless steels.
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