论文标题
从头开始使用高熵合金的方法：CPA，SQS和SuperCell方法的比较
Ab initio Approaches to High Entropy Alloys: A Comparison of CPA, SQS, and Supercell Methods
论文作者
论文摘要
我们介绍了对不同建模方法的比较研究$ \ textrm {hf} _ {0.05} \ textrm {nb} _ {0.05} \ textrm {ta} _ {0.8} \ textrm {ti} _ {0.05} _ {0.05} \ textrm {zr {zr {zr {zr} _ {0.05 _ {0.05 _ {0.05} $我们建模的共同点是在密度功能理论框架中计算单粒子绿色功能的方法。我们证明了特殊的准随机结构建模和超级电池，即局部自一致的多个隔离方法为基态特性（例如光谱函数（状态的密度）和平衡lattice参数）提供了非常相似的结果。为了调和多散射的单位点相干电位近似与真实空间超级电池方法，我们包括了筛选合金组件的净电荷的效果。基于对密度函数理论中计算的总能量和光谱函数的分析，我们发现在长期或局部磁矩矩形中没有签名$ \ textrm {hf} _ {0.05} \ textrm {nb} _ {0.05} \ textrm {ta} _ {0.8} \ textrm {ti} _ {0.05} _ {0.05} \ textrm {zr {zr} $ \ sim 9 $ k。
We present a comparative study of different modeling approaches to the electronic properties of the $\textrm{Hf}_{0.05}\textrm{Nb}_{0.05}\textrm{Ta}_{0.8}\textrm{Ti}_{0.05}\textrm{Zr}_{0.05}$ 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-scatering 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 $\textrm{Hf}_{0.05}\textrm{Nb}_{0.05}\textrm{Ta}_{0.8}\textrm{Ti}_{0.05}\textrm{Zr}_{0.05}$ high entropy alloy, instead we find possible superconductivity below $\sim 9$K.
