Fe-Zr alloys are promising materials for metallic waste immobilization in nuclear industry. C36 and C14 Fe2Zr Laves phases are frequently observed in Fe-Zr alloys that can host radionuclides. The phonon dispersions of C36 and C14 Fe2Zr Laves phases shows that both intermetallics are dynamically stable. The Helmholtz free energy, vibrational entropy, internal energy and specific heat at constant volume has been calculated. The zero point energies of C36 and C14 phases are 9.23 and 9.91 kJ/mole, respectively. The vibrational free energy becomes negative at 250 K and 270 K. The high temperature specific heat at constant volume of both intermetallics is 74 J/K/mole.
REFERENCES
1.
C.
Domain
, J. Nucl. Mater.
351
, 1
–19
(2006
).2.
S.M.
McDeavitt
, D.P.
Abraham
, J.Y.
Park
, J. Nucl. Mater.
257
, 21
–34
(1998
).3.
D.P.
Abraham
, J.W.
Richardson
Jr., S.M.
McDeavitt
, Mater. Sci. Eng. A
239-240
, 658
–664
(1997
).4.
M.
Jiang
, J. Phase Equilib.
22
(2001
) 406
5.
V.A.
Yartys
, H.
Fjellvåg
, I.R.
Harris
, B.C.
Hauback
, A.B.
Riabov
, M.H.
Sørby
, I. Yu.
Zavaliy
, J. Alloys Compd.
293
, 74
–87
(1999
).6.
V.A.
Yartys
, H.
Fjellvåg
, B.C.
Hauback
, A.B.
Riabov
, J. Alloys Compd.
274
, 217
–221
(1998
).7.
F.
Stein
, G.
Sauthoff
, M.
Palm
, J. Phase Equilib.
23
, 480
–494
(2002
).8.
D.P.
Abraham
, S.M.
McDeavitt
, J.
Park
, Metall. Mater. Trans. A
27
, 2151
–2159
(1996
).9.
Dawn E.
Janney
, J. Nucl. Mater.
323
, 81
–92
(2003
).10.
Daniel P.
Abraham
, N.
Dietz
, Mater. Sci. Eng. A
329-331
, 610
–615
(2002
).11.
Kawsar
Ali
, A.
Arya
, P.S.
Ghosh
, G.K.
Dey
, Comput. Mater. Sci.
112
, 52
–66
(2016
).12.
R.
Lück
, H.
Wang
, J. Alloys Compd.
191
, L11
–L12
(1993
).13.
Kawsar
Ali
, P.S.
Ghosh
, A.
Arya
, J. Alloys and Compds.
723
, 611
–619
(2017
).14.
15.
P. E.
Blöchl
, Phys. Rev. B
50
, 17953
–17979
(1994
).16.
J.P.
Perdew
, K.
Burke
, M.
Enzerhof
, Phys. Rev. Lett.
77
, 3865
–3868
(1996
).17.
A.
Togo
, F.
Oba
, I.
Tanaka
, Phys. Rev. B
78
, 134106
–134114
(2008
).18.
A.
Togo
, Phonopy, https://atztogo.github.io/phonopy/.
This content is only available via PDF.
© 2018 Author(s).
2018
Author(s)
You do not currently have access to this content.
