Disordering in Fe3Ga alloy of D03 structure: Effect on stability and magnetostriction
Disordering in Fe3Ga alloy of D03 structure: Effect on stability and magnetostriction
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DOI：
10.1016/j.commatsci.2022.111878
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发表时间：
2023-01
影响因子：
3.3
通讯作者：
T. Inerbaev;A. Abuova;Alma Dauletbekova;Y. Kawazoe;R. Umetsu
中科院分区：
文献类型：
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作者：
T. Inerbaev;A. Abuova;Alma Dauletbekova;Y. Kawazoe;R. Umetsu
采用密度泛函理论方法研究了结构无序和Ga含量变化对D 03结构Fe 3Ga合金力学稳定性和磁致伸缩性能的影响。对于所研究的化合物，实验数据和模拟结果之间存在矛盾。计算结果表明，与实验结果相反，磁致伸缩系数应为负值。此外，能量-应变模拟预测的机械不稳定性的完美的D 0 3晶格。在这里，它表明，置换的Fe和Ga原子的Fe-25 Ga结构的稳定。然而，磁致伸缩系数的符号保持为负。通过用Ga部分取代Fe原子的进一步结构修改导致与实验一致的磁致伸缩系数的符号的变化。
The effect of the structural disorder and Ga content variation on the mechanical stability and magnetostrictive properties of the Fe 3 Ga alloy of structure D0 3 was studied by density functional theory methods. There are contradictions between experimental data and simulation results for the compound under investigation. Calculations show that, in contrast to the experimental results, the magnetostriction coefficient should be negative. In addition, the energy-strain simulation predicts the mechanical instability of the perfect D0 3 lattice. Here it is demonstrated that the permutation of Fe and Ga atoms stabilizes the Fe–25Ga structure. However, the sign of the magnetostriction coefficient remains negative. The further structure modification by partially replacing Fe atoms with Ga leads to a change in the sign of the magnetostriction coefficient in agreement with the experiment.