Molar Volume Database

PanFe2022_MV is a molar volume database for Fe-based alloys, which is compatible with the PanFe2022_TH thermodynamic database and suitable for the simulation of thermophysical properties of Fe-based alloys, such as density, thermal expansion, solidification shrinkage etc.

Components (30)

Al

As

 B

C

Ca

Ce

Co

Cr

Cu

Fe

Mg

Mn

Mo

N

Nb

Ni

O

P

Pb

Pr

S

Si

Sn

Ta

Ti

V

W

Y

Zn

Zr

Phases

The current molar volume database covers all 705 phases assessed in the PanFe2022_TH database.

Database Validation

The simulated density changes vs. temperature of a series of Fe-based alloys are shown below to validate the current PanFe2022_MV database.

Figure 1:  Molar volume of Fe-Ni Fcc alloys [1972Shi, 2005Mis]

Figure 2:  Molar volume of Fe-Si Bcc binary alloys at 298K [2006Hal]

[1972Shi] M. Shiya, Lattice parameter and magnetic moment in 3D transition metal alloys: The origin of Invar Effects. IEEE transactions on magnetics, 8(3) (1972): 666-669.

[2005Mis] Y. Mishin, M.J. Mehl and D.A. Papaconstantopoulos, Phase stability in the Fe–Ni system: Investigation by first-principles calculations and atomistic simulations. Acta Materialia, 53 (2005): 4029-4041.

[2006Hal] B. Hallstedt, Molar volumes of Al, Li, Mg and Si. Calphad, 31(2) (2006): 292-302.