Modeling the kinetics of atomic ordering in high temperature intermetallics

Date

2003-05-01

Author

Mehrabov, Amdulla
Akdeniz, Mahmut Vedat

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Canonical ensemble Monte Carlo study was performed for the analysis of ordering characteristics of the high temperature X(3)Al (X=Fe and Ni)-based ordered intermetallics. Calculated partial ordering energies by means of the electronic theory of alloys in pseudopotential approximation were utilized as input data to determine the Hamiltonian of the system. Bragg-Williams long-range order (LRO) and Cowley-Warren short-range order (SRO) parameters were calculated from the equilibrium configurations attained at the end of Monte Carlo simulation for each predefined temperature and Al concentration levels of X(3)Al intermetallics. It was shown that the current predictions agree well with the experimental values of LRO and SRO parameters, indicating that the systems have transformed into perfect ordered superlattices by forming a single domain in the lattice structures. It seems that this present approach on the combination of Monte Carlo simulation methods with the electronic theory of alloys in pseudopotential approximation can be successfully applied to elucidate the ordering characteristics of high temperature Fe(3)Al and Ni(3)Al intermetallics.

Subject Keywords

Intermetallics, Atomic Ordering, Aluminides, Computer Simulations

URI

https://hdl.handle.net/11511/38228

Journal

CHEMICAL ENGINEERING COMMUNICATIONS

DOI

https://doi.org/10.1080/00986440390207486

Collections

Department of Metallurgical and Materials Engineering, Article

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Citation Formats

A. Mehrabov and M. V. Akdeniz, “Modeling the kinetics of atomic ordering in high temperature intermetallics,” CHEMICAL ENGINEERING COMMUNICATIONS, pp. 898–910, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/38228.