论文标题
高熵合金中的振动熵调查
Vibrational Entropy Investigation in High Entropy Alloys
论文作者
论文摘要
使用DFT计算研究了NICO，Nife，Nifeco，Nifecocr和Nifecocrmn培养基和高熵合金的晶格动力学。沿三个不同对称方向的声子分散通过加权动力矩阵（WDM）方法计算，并与超级电池接近和非弹性中子散射进行比较。我们可以通过WDM方法添加合金和Nifecocrmn高熵合金中的合金和最高的振动熵来正确预测振动熵增加的趋势。从WDM进近获得了这些金属间原子之间的平均第一个最近的邻居（1NN）力常数。根据这些数据的分析讨论结果。
The lattice dynamics for NiCo, NiFe, NiFeCo, NiFeCoCr, and NiFeCoCrMn medium to high entropy alloy have been investigated using the DFT calculation. The phonon dispersions along three different symmetry directions are calculated by the weighted dynamical matrix (WDM) approach and compared with the supercell approach and inelastic neutron scattering. We could correctly predict the trend of increasing of the vibrational entropy by adding the alloys and the highest vibrational entropy in NiFeCoCrMn high entropy alloy by WDM approach. The averaged first nearest neighbor (1NN) force constants between various pairs of atoms in these intermetallic are obtained from the WDM approach. The results are discussed based on the analysis of these data.
