Ab initio approaches to high-entropy alloys: a comparison of CPA, SQS, and supercell methods
Ab initio approaches to high-entropy alloys: a comparison of CPA, SQS, and supercell methods
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DOI：
10.1007/s10853-022-07186-9
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发表时间：
2022-05-07
影响因子：
4.5
通讯作者：
Eisenbach, Markus
中科院分区：
文献类型：
--
作者：
Karabin, Mariia;Mondal, Wasim Raja;Eisenbach, Markus
对Hf0.05Nb0.05Ta0.8Ti0.05Zr0.05高熵合金的电学性质进行了不同建模方法的比较研究。我们的模型的共同之处是在密度泛函理论框架下计算单粒子格林函数的方法。我们证明了特殊的准随机结构模型和超晶胞方法，即局部自洽多重散射方法，对于基态性质，如谱函数(态密度)和平衡晶格参数，提供了非常相似的结果。为了使多重散射单位相干势近似与实空间超晶胞方法相一致，我们考虑了合金组分净电荷的屏蔽效应。基于密度泛函理论计算的总能量和谱函数的分析，我们没有发现Hf0.05Nb0.05Ta0.8Ti0.05Zr0.05高熵合金的长程或局部磁矩形成的特征，相反，我们发现在9K以下可能存在超导电性。
We present a comparative study of different modeling approaches to the electronic properties of the Hf0.05Nb0.05Ta0.8Ti0.05Zr0.05 high-entropy alloy. Common to our modeling is the methodology to compute the one-particle Green's function in the framework of density functional theory. We demonstrate that the special quasi-random structures modeling and the supercell, i.e., the locally self-consistent multiple-scattering methods, provide very similar results for the ground state properties such as the spectral function (density of states) and the equilibrium lattice parameter. To reconcile the multiple-scattering single-site coherent potential approximation with the real space supercell methods, we included the effect of screening of the net charges of the alloy components. Based on the analysis of the total energy and spectral functions computed within the density functional theory, we found no signature for the long-range or local magnetic moments formation in the Hf0.05Nb0.05Ta0.8Ti0.05Zr0.05 high-entropy alloy; instead, we find possible superconductivity below similar to 9K.