Table 1 Lattice constant (a), the c/a ratio, the bulk modulus and elastic constants (C11, C33, C44, C66) of bulk HCP Zirconium from ab initio DFT calculations, compared with experiment47 and previous calculations39,48

From: Pressure effect on stabilities of self-Interstitials in HCP-Zirconium

 

a (Å)

c/a

B (GPa)

C11 (GPa)

C33 (GPa)

C44 (GPa)

C66 (GPa)

Present

3.238

1.600

93.6

143.5

168.5

25.5

38.8

Experiment[47]

3.23

1.593

97

144.0

166.0

33.0

35.0

Calculation[39]

3.23

1.600

94

146

156

28

42

Calculation[48]

3.24

1.598

93.4

141.1

166.9

25.8

36.8