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Domain wall formation in NixFe1-x
1Center for Computational Materials Science, Technical University of Vienna, Getreidemarkt 9/134, A-1060 Vienna, Austria.
Physical Review Letters
|March 16, 2007
Summary
Domain wall formation in NixFe1-x alloys is linked to structural phase transitions. This study calculates domain wall widths, showing good agreement with experimental data near phase transition concentrations.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Materials Science
Background:
- NixFe1-x alloys exhibit complex phase behavior, including structural transitions between body-centered cubic (bcc) and face-centered cubic (fcc) phases.
- Understanding domain wall formation and width is crucial for predicting material properties and behavior.
Purpose of the Study:
- To investigate the concentration-dependent width of domain walls in NixFe1-x alloys.
- To determine the critical concentration ranges for domain wall formation.
- To correlate domain wall behavior with the bcc-fcc structural phase transition.
Main Methods:
- A multiscale approach combining Landau-Ginzburg expansion with ab initio calculations.
- Utilizing the fully relativistic screened Korringa-Kohn-Rostoker (KKR) method for parameter evaluation.
- Systematic evaluation across the entire concentration range of NixFe1-x.
Main Results:
- Domain wall formation is predicted to occur only within specific concentration ranges: x<20% and x>55%.
- NixFe1-x alloys tend to form single domains preceding the bcc-fcc structural phase transition.
- Calculated domain wall widths show good agreement with existing experimental measurements.
Conclusions:
- The study provides a theoretical framework for understanding domain wall formation in NixFe1-x alloys.
- The findings highlight the intimate relationship between domain structure and the structural phase transition in these alloys.
- The validated computational approach offers a reliable method for future studies on similar alloy systems.
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