Modeling of the atomic ordering processes in Fe3Al intermetallics by the Monte Carlo simulation method combined with electronic theory of alloys

Date

2003-12-01

Author

Mehrabov, Amdulla
Akdeniz, Mahmut Vedat

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The evolution of atomic ordering processes in Fe3Al has been modeled by the Monte Carlo (MC) simulation method combined with the electronic theory of alloys in pseudopotential approximation. The magnitude of atomic ordering energies of atomic pairs in the Fe3Al system has been calculated by means of electronic theory in pseudopotential approximation up to sixth coordination spheres and subsequently used as input data for MC simulation for more detailed analysis for the first time. The Bragg–Williams long-range order (LRO) and Cowley–Warren short-range order (SRO) parameters have been calculated from the equilibrium configurations attained at the end of MC simulation for each predefined temperature and Al concentration levels, which reveal the evolution of the system from DO3 → B2 → disordered state as temperature increases. The variation of ordering parameters with temperature has identified the transition temperature from DO3 → B2 type superlattice, and from B2 → disordered (a) solid solution at about 540 °C and .900 °C, respectively, showing good qualitative agreement with experimental results. The results of the present study imply that combination of electronic theory of alloys in pseudopotential approximation with MC simulation can be successfully applied for qualitative or semiquantitative analysis of energetical and structural characteristics of atomic ordering processes in Fe3Al intermetallics.

Subject Keywords

Mechanics of Materials, Condensed Matter Physics, Metals and Alloys

URI

https://hdl.handle.net/11511/34542

Journal

Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science

DOI

https://doi.org/10.1007/s11661-003-1000-5

Collections

Department of Metallurgical and Materials Engineering, Article

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Citation Formats

A. Mehrabov and M. V. Akdeniz, “Modeling of the atomic ordering processes in Fe3Al intermetallics by the Monte Carlo simulation method combined with electronic theory of alloys,” Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science, pp. 721–734, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/34542.