B2 AlCr、AlMn、AlFe、AlCo和AlNi铝化物的相稳定性与磁性质的第一性原理研究
First-principles study of phase stability and magnetic properties of B2 AlCr, AlMn, AlFe, AlCo and AlNi aluminides
AI总结：
本研究通过DFT计算揭示Al与3d过渡金属的B2铝化物相稳定性及磁性，发现Co最强形成B2相，AlCr呈反铁磁且Co掺杂可诱导铁磁转变。
摘要：
利用从头算密度泛函理论（DFT）计算，我们研究了Al与3d磁性过渡元素（Cr、Mn、Fe、Co和Ni）之间等原子比二元合金的电子结构、相稳定性和磁性质。从热力学角度看，所有五种二元铝化物在有序B2相中都比在无序体心立方相中更稳定，并且发现Co是与Al形成B2结构能力最强的元素。具有B2结构的AlCo和AlNi化合物被证实是非磁性的，而AlFe则表现为弱磁性，这与采用类似交换关联近似的其他DFT计算结果一致。基于海森堡哈密顿量的磁性模拟预测了假设的B2 AlCr具有反铁磁基态，这也得到了直接DFT计算的证实。在AlCr中掺杂Co会导致从反铁磁到铁磁的转变，其中铁磁性在很大程度上归因于Cr原子。相稳定性和磁性趋势通过电子结构论据得到解释。本发现有助于更深入地理解AlX二元合金的相稳定性和磁性质，为B2结构与3d磁性过渡金属的形成机制提供了见解。
英文摘要：
Using ab initio Density Functional Theory (DFT) calculations, we investigate the electronic structure, phase stability, and magnetic properties of equiatomic binary alloys between Al and 3d magnetic transition elements (Cr, Mn, Fe, Co, and Ni). Thermodynamically, all five binary aluminides are more stable in the ordered B2 phase than in the disordered body centered cubic phase, and Co is found to be the strongest B2 forming element with Al. The AlCo and AlNi compounds with B2 structure are verified to be non-magnetic, whereas AlFe turns out to be weakly magnetic, which is consistent with other DFT calculations employing similar exchange-correlation approximations. Magnetic simulations based on the Heisenberg Hamiltonian predict an antiferromagnetic ground state for the hypothetical B2 AlCr, which is also confirmed by direct DFT calculations. Doping AlCr with Co leads to an antiferromagnetic to ferromagnetic transition, where ferromagnetism is to a large extent attributed to Cr atoms. The phase stability and magnetic trends are explained using electronic structure arguments. The present findings contribute to a deeper understanding of the phase stability and magnetic properties of AlX binary alloys, providing insights into the formation mechanisms of the B2 structure with 3d magnetic transition metals.
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