G. Steinle-neumann et al., First-principles elastic constants for the hcp transition metals Fe, Co, and Re at high pressure, PHYS REV B, 60(2), 1999, pp. 791-799
The elastic constant tensors for the hcp phases of three transition metals
(Co, Re, and Fe) are computed as functions of pressure using the linearized
augmented plane wave method with both the local density and generalized gr
adient approximations. Spin-polarized states are found to be stable for Co
(ferromagnetic) and Fe (antiferromagnetic at low pressure). The elastic con
stants of Co and Re are compared to experimental measurements near ambient
conditions and excellent agreement is found. Recent measurements of the lat
tice strain in high pressure experiments when interpreted in terms of elast
ic constants for Re and Fe are inconsistent with the calculated moduli.