论文标题
散射对合金的声子行为的影响
Impact of Scattering on Phonon Behavior of Alloys
论文作者
论文摘要
使用DFT计算研究了CU3AU，NI70PT30，PD90FE10和PD96FE04的晶格动力学。我们通过加权动力矩阵（WDM）方法沿着布里鲁因区域的两个高对称路径计算了状态的声子分散剂和声子密度。我们还将结果与超级细胞接近和非弹性中子散射进行了比较。此外，我们计算了质量和力恒定波动对CU3AU的影响，并与WDM和SuperCell方法进行了比较。这些金属间结构中各对原子之间的平均最接近的邻居（1NN）力常数是从WDM方法获得的。
The lattice dynamics of Cu3Au, Ni70Pt30, Pd90Fe10, and Pd96Fe04 intermetallic is studied using the DFT calculations. We calculated the phonon dispersions and phonon densities of states along two high symmetry paths of the Brillouin zone by Weighted Dynamical Matrix (WDM) approach. We also compared the results with the supercell approach and inelastic neutron scattering. Furthermore, we calculated the impact of mass and force-constant fluctuations on the Cu3Au and made a comparison with both WDM and supercell approaches results. The averaged first Nearest Neighbor (1NN) force constants between various pairs of atoms in these intermetallic structures are obtained from the WDM approach.
