International Scholarly Research Notices

Research Article

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

Table 4

Calculated entropy () 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		Entropy () in au
Metal		HR [63]	TR [64]	SR [65]	Other [8, 10, 35, 45, 56]	Expt. [50, 68]

Sc	PYHS	10.67	10.85	10.81	11.48,11.56, 11.87	12.05
	OCP	12.75	12.72	12.72
	CHS	11.02	11.04	11.00

Ti	PYHS	10.68	10.67	10.68	12.42, 12.04, 11.28, 11.55, 11.06	12.01
	OCP	12.44	12.41	12.41
	CHS	10.86	10.85	10.85

V	PYHS	10.51	10.70	10.70	12.15, 12.06, 11.35, 11.61, 11.24	12.08
	OCP	12.57	12.57	12.57
	CHS	10.92	10.95	10.94

Cr	PYHS	10.45	10.47	10.47	12.00, 11.94, 11.13, 11.34, 10.95	11.58
	OCP	12.38	12.41	12.38
	CHS	10.74	10.73	10.73

Mn	PYHS	9.57	9.58	9.58	11.14, 11.37, 10.65, 10.87, 10.41	12.05
	OCP	11.62	11.62	11.62
	CHS	9.86	9.87	9.88

Fe	PYHS	9.95	9.94	9.94	11.93, 11.84, 11.11, 11.39, 10.98	12.11
	OCP	11.90	11.88	11.90
	CHS	10.14	10.15	10.14

Co	PYHS	9.99	9.98	10.00	12.44, 11.98, 11.19, 11.49, 10.98	12.08
	OCP	12.09	12.12	12.09
	CHS	10.17	10.14	10.14

Ni	PYHS	9.88	9.87	9.86	12.76, 12.06, 11.27, 11.56, 11.08, 11.21	11.69
	OCP	11.85	11.85	11.85
	CHS	10.05	10.04	10.04

Cu	PYHS	9.30	9.31	9.32	12.06, 11.08, 10.04, 10.26, 9.68, 10.21	10.27
	OCP	11.44	11.44	11.44
	CHS	9.45	9.45	9.45