Research Article

Theoretical Investigation of Thermodynamical and Structural Properties of 3d Liquid Transition Metals Using Different Reference Systems

Table 5

Calculated Helmholtz free energy due to different local field correction functions like Hartree (HR) [63], Taylor (TR) [64], and Sarkar et al. (SR) [65] of liquid transition metals.

Metal Helmholtz free energy (F) in au
HR [63]TR [64]SR [65]Others [24, 34, 50]

ScPYHS−0.6136−0.6145−0.6140−0.735, −0.755, −0.756
OCP−0.6913−0.6914−0.6913
CHS−0.6848−0.6830−0.6857

TiPYHS−0.6620−0.6632−0.6624−0.704, −0.730, −0.734, −0.733, −0.731
OCP−0.7460−0.7460−0.7457
CHS−0.7409−0.7419−0.7418

VPYHS−0.7098−0.7117−0.7106−0.765, −0.798, −0.803, −0.768, −0.765
OCP−0.7997−0.8000−0.7996
CHS−0.7961−0.7945−0.7950

CrPYHS−0.6982−0.7011−0.6992−0.757, −0.794, −0.799, −0.786, −0.783
OCP−0.7922−0.7931−0.7924
CHS−0.7875−0.7886−0.7885

MnPYHS−0.5905−0.5940−0.5919−0.686, −0.721, −0.726, −0.736, −0.735
OCP−0.6827−0.6830−0.6828
CHS−0.6747−0.6739−0.6732

FePYHS−0.6749−0.6781−0.6760−0.743, −0.776, −0.778, −0.755, −0.754
OCP−0.7695−0.7728−0.7706
CHS−0.7678−0.7706−0.7684

CoPYHS−0.6290−0.6340−0.6310−0.752, −0.785, −0.785, −0.757, −0.756
OCP−0.6262−0.6264−0.6263
CHS−0.7215−0.7284−0.7249

NiPYHS−0.6350−0.6397−0.6368−0.756, −0.790, −0.791, −0.751, −0.750
OCP−0.7313−0.7361−0.7331
CHS−0.7318−0.7325−0.7327

CuPYHS−0.6150−0.6192−0.6166−0.746, −0.780, −0.783, −0.730, −0.726
OCP−0.7119−0.7125−0.7121
CHS−0.7125−0.7132−0.7132