Bertoldi Dalía S, Fernández Guillermet A
CONICET - Facultad de Ingeniería, Universidad Nacional de Cuyo, Mendoza, Argentina.
CONICET - Instituto Balseiro, Centro Atómico Bariloche, Argentina.
Phys Chem Chem Phys. 2024 Jan 17;26(3):2457-2462. doi: 10.1039/d3cp05192g.
Motivated by the striking regularities between experimental quantities related to the vibrational properties of the 4d and 5d series early noted by Fernández Guillermet and Grimvall [Phys. Rev. B, 1989, 40(3), 1521], a systematic theoretical study has been made of the vibrational density of states (VDOS) of Ag, Au, Pd, Pt, Rh, Ir, Ru, Os, Tc, Re, Mo, W, Nb, Ta, Zr and Hf. The frequency moments (), expressed as Debye temperatures () for 0 ≤ ≤ 100 were evaluated. Various remarkable correlations between these quantities are reported, which have their roots in the relations of homology between the VDOS. From the (), several () quantities with dimensions of force constants are calculated. For the elements 4d and 5d transition series, these quantities are shown to be strongly correlated, with independence of the value of . It is suggested that the various interrelations between the () and () parameters arrived at in the current work have their roots in the homologous variations of the cohesion forces across the 4d and 5d transition series, as revealed by thermophysical properties such as the bulk modulus and the cohesive energy.
受费尔南德斯·吉列梅特和格里姆瓦尔早期（《物理评论B》，1989年，40(3)，1521）所指出的与4d和5d系列振动特性相关的实验量之间显著规律的启发，我们对Ag、Au、Pd、Pt、Rh、Ir、Ru、Os、Tc、Re、Mo、W、Nb、Ta、Zr和Hf的振动态密度（VDOS）进行了系统的理论研究。评估了频率矩（），表示为0≤≤100时的德拜温度（）。报告了这些量之间的各种显著相关性，其根源在于VDOS之间的同源关系。根据（），计算了几个具有力常数维度的（）量。对于4d和5d过渡系列元素，这些量显示出强烈的相关性，与的值无关。有人认为，当前工作中得出的（）和（）参数之间的各种相互关系源于4d和5d过渡系列内聚力的同源变化，如体模量和内聚能等热物理性质所揭示的那样。
