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First principles calculation of the interdiffusion coefficient in binary alloys.

A Van der Ven¹, G Ceder

¹Department of Materials Science and Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, Massachusetts 02139, USA.

Physical Review Letters

|March 24, 2005

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Diffusion in alloys is complex. This study uses a first-principles approach to calculate diffusion coefficients in binary alloys, revealing correlated atomic migration deviating from random walk behavior.

Area of Science:

Materials Science
Solid-State Physics
Computational Materials Science

Background:

Atomic diffusion in alloys is complicated by varying migration energies and atomic correlations.
Short-range order significantly influences diffusion pathways in multi-component systems.

Purpose of the Study:

To develop and apply a first-principles method for calculating vacancy-mediated diffusion coefficients in crystalline binary alloys.
To investigate the interdiffusion coefficient of Aluminum-Lithium (Al(1-x)Lix) alloys.

Main Methods:

Utilizing a first-principles computational approach.
Rigorous treatment of atomic migration mechanisms.
Calculation of vacancy-mediated diffusion coefficients.

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Main Results:

The study successfully calculated the interdiffusion coefficient for Al(1-x)Lix.
Atomic migration mechanisms were found to be strongly correlated.
Observed deviations from random walk behavior due to short- and long-range order.

Conclusions:

First-principles calculations provide accurate diffusion coefficients in alloys.
Short- and long-range order significantly impact atomic diffusion, leading to correlated migration.
Standard random walk models are insufficient for describing diffusion in alloys with order.