Experimental synthesis and density functional theory investigation of radiation tolerance of Zr₃(Al₁–ₓ,Siₓ)C₂ MAX phases
File(s)
Author(s)
Type
Journal Article
Abstract
Synthesis, characterisation and density functional
theory calculations have been
combined to examine the formation of the Zr
3
(Al
1–x
Si
x
)C
2
quaternary MAX phases and
the intrinsic defect processes in Zr
3
AlC
2
and Zr
3
SiC
2
. The MAX phase family is extended
by demonstrating that Zr
3
(Al
1–x
Si
x
)C
2
, and particularly compositions with
x
≈ 0.1, can be
formed leading here to a yield of 59 wt.%. It has b
een found that Zr
3
AlC
2
– and by
extension Zr
3
(Al
1–x
Si
x
)C
2
– formation rates benefit from the presence of tra
ces of Si in
the reactant mix, presumably through the
in situ
formation of Zr
y
Si
z
phase(s) acting as a
nucleation substrate for the MAX phase. To investig
ate the radiation tolerance of Zr
3
(Al
1–
x
Si
x
)C
2
we have also considered the intrinsic defect prope
rties of the end members.
A
element Frenkel reaction for both Zr
3
AlC
2
(1.71 eV) and Zr
3
SiC
2
(1.41 eV) phases are the
lowest energy defect reactions. For comparison we c
onsider the defect processes in
Ti
3
AlC
2
and Ti
3
SiC
2
phases. It is concluded that Zr
3
AlC
2
and Ti
3
AlC
2
MAX phases are
more radiation tolerant than Zr
3
SiC
2
and Ti
3
SiC
2
respectively. Their applicability as
cladding materials for nuclear fuel is discussed.
theory calculations have been
combined to examine the formation of the Zr
3
(Al
1–x
Si
x
)C
2
quaternary MAX phases and
the intrinsic defect processes in Zr
3
AlC
2
and Zr
3
SiC
2
. The MAX phase family is extended
by demonstrating that Zr
3
(Al
1–x
Si
x
)C
2
, and particularly compositions with
x
≈ 0.1, can be
formed leading here to a yield of 59 wt.%. It has b
een found that Zr
3
AlC
2
– and by
extension Zr
3
(Al
1–x
Si
x
)C
2
– formation rates benefit from the presence of tra
ces of Si in
the reactant mix, presumably through the
in situ
formation of Zr
y
Si
z
phase(s) acting as a
nucleation substrate for the MAX phase. To investig
ate the radiation tolerance of Zr
3
(Al
1–
x
Si
x
)C
2
we have also considered the intrinsic defect prope
rties of the end members.
A
element Frenkel reaction for both Zr
3
AlC
2
(1.71 eV) and Zr
3
SiC
2
(1.41 eV) phases are the
lowest energy defect reactions. For comparison we c
onsider the defect processes in
Ti
3
AlC
2
and Ti
3
SiC
2
phases. It is concluded that Zr
3
AlC
2
and Ti
3
AlC
2
MAX phases are
more radiation tolerant than Zr
3
SiC
2
and Ti
3
SiC
2
respectively. Their applicability as
cladding materials for nuclear fuel is discussed.
Date Issued
2017-02-17
Date Acceptance
2016-12-15
Citation
Journal of the American Ceramic Society, 2017, 100 (4), pp.1377-1387
ISSN
1551-2916
Publisher
Wiley
Start Page
1377
End Page
1387
Journal / Book Title
Journal of the American Ceramic Society
Volume
100
Issue
4
Copyright Statement
© 2017 The Authors. Journal of the American Ceramic Society published by Wiley Periodicals, Inc. on behalf of American Ceramic Society (ACERS). This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Grant Number
EP/M018563/1
Subjects
Science & Technology
Technology
Materials Science, Ceramics
Materials Science
density functional theory
MAX phases
powder synthesis
silicon
SOLID-SOLUTION
MECHANICAL-PROPERTIES
OXYGEN INCORPORATION
CRYSTAL-STRUCTURES
SI
TI3ALC2
AL
1ST-PRINCIPLES
IRRADIATION
FABRICATION
Materials
0912 Materials Engineering
0913 Mechanical Engineering
Publication Status
Published