Table 1 This work calculated α and β phases bulk properties compared to experimental values from the literature42,43

From: Multiscale modeling of metal-hydride interphases—quantification of decoupled chemo-mechanical energies

 

Equilibrium volume

Lattice parameter

Bulk modulus

 

[Å3]

[Å]

[GPa]

Phase

Calc. (Exp.)

Calc. (Exp.)

Calc. (Exp.)

α − FeTi

25.75 (26.25)

a = b = c =2.95 (2.97)

192.6 (189.0)

β − FeTiHa

56.46 (58.93)

a = 4.56 (4.54)

185.2 (N/A)

  

b = 4.26 (4.39)

 
  

c = 2.90 (2.96)

 
  1. aThe experimental values for the β-phase were measured for its deuteride form42.
Back to article page