Table 3 Formation volume Ωf (P = 0) from ab initio DFT calculations and comparison with previous studies. Units of volumes are in Ω0 = 23.52 Å3

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

 

Present

Domain [40]

Ackland [41]

Pasianot [42]

Willaimea

O

0.164

0.16

-

0.06

0.17

S

0.110

−0.04

0.2

−0.30

0.04

C

0.151

0.13

0.27

−0.9

0.11

T

0.110

-

-

-

-

BO

0.125

0.14

0.3

−0.23

0.12

BS

0.149

-

0.35

-

0.18

BC

0.125

0.1

0.33

−0.14

0.14

BT

0.125

-

-

-

0.12

  1. awith SIESTA and 97-atom cells in Ref. 10.
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