Phonon Spectra for Crystal Lattices of V, Cr, Mn, Fe, Co, Ni, and Cu

Lattice phonon spectra for 3 d elements with a cubic structure (V, Cr, Mn, Fe, Co, Ni, and Cu) are calculated approximately using the Mie‐Gruneisen potentials. Calculations were performed based on the Born‐Karman‐De Launay‐Blackman (BKDB) method [1‐4]. The De Launay force constants α ij and β ij , as well as the Born‐Karman coupling constants A ij , were determined using the Mie‐Gruneisen potentials (1) The De Launay force constants β ij correspond to the first derivative of the binding energy U ( r ) j in the crystal lattice of element j . The derivative is represented as a function of the nearest neighbor interatomic distance r 1 normalized by radius r ij of the i th coordination sphere: (2)