论文标题
使用WDM方法的二元合金计算的声子分散计算
Phonon Dispersion Calculation for Binary Alloys Using WDM Approach
论文作者
论文摘要
已经使用DFT计算研究了AGPD，NI55PD45，NI95PT05和CU0.715PD0.285的晶格动力学。通过加权动力矩阵（WDM）计算了沿两个对称方向的状态的声子分散液和声子密度，并将其与虚拟晶体近似（VCA），超级细胞方法和无弹性中子散射实验结果进行比较。讨论了质量，力恒定波动和Ag浓度对AGPD晶格动力学的影响，并进行了WDM和超级细胞方法之间的比较。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。根据我们的结果，WDM方法与超级细胞方法和中子散射实验数据非常吻合。在某些情况下，VCA高估了，在其他情况下，低估了第一原理频率。
The lattice dynamics of AgPd, Ni55Pd45, Ni95Pt05, and Cu0.715Pd0.285 intermetallic have been investigated using the DFT calculation. The phonon dispersions and phonon densities of states along for two symmetry directions are calculated by Weighted Dynamical Matrix (WDM) and compared with virtual crystal approximation (VCA), supercell approach, and inelastic neutron scattering experimental results. The impact of mass, force-constant fluctuation, and Ag concentration on lattice dynamics of AgPd are discussed, and a comparison between WDM and Supercell approach is performed. The averaged first Nearest Neighbor (1NN) force constants between various pairs of atoms in these intermetallic are obtained from the WDM approach. Based on our results, the WDM approach agrees well with the supercell approach, and neutron scattering experimental data. VCA overestimates in some cases and underestimates, in other cases, the first-principles frequencies.
