First-principles insights into the site occupancy of Ta–Fe–Al C14 laves phases

IF 3.1 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Computational Materials Science Pub Date : 2025-03-27 DOI:10.1016/j.commatsci.2025.113856

Nisa Ulumuddin, Sandra Korte-Kerzel, Zhuocheng Xie

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引用次数: 0

Abstract

This study investigates the site occupancy preferences of Al in Ta(Fe

_{1 - x}

_{x}

)

_{2}

Laves phases using first-principles calculations, covering Al concentrations from 0 to 50 at.%. Al atoms exhibit a strong preference for

2 a

Wyckoff sites, with configurations becoming more energetically favorable as these sites reach full occupancy at high Al concentrations. Magnetic configurations were explored, revealing that anti-ferromagnetic ordering is the most favorable at ground states. A metastable defect phase diagram based on the chemical potential of Al was constructed to map site occupancy preferences, where Ta

_{4}

_{6}

_{2}

and Ta

_{4}

_{2}

_{6}

exhibit the widest chemical potential windows. The correlation between lattice distortions and site occupancy was examined, demonstrating that symmetric Al distributions enhance structural preference. These findings offer insights into the structural motifs of the Ta–Fe–Al system, providing a foundation for future investigations on structure–property relationships.

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来源期刊

Computational Materials Science 工程技术-材料科学：综合

CiteScore

6.50

自引率

6.10%

发文量

665

审稿时长

26 days

期刊介绍： The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.