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Experimental synthesis and density functional theory investigation of radiation tolerance of Zr 3 (Al 1‐ x S i x )C 2 MAX phases
Author(s) -
ZapataSolvas Eugenio,
Christopoulos StavrosRichard G.,
Ni Na,
Parfitt David C.,
Horlait Denis,
Fitzpatrick Michael E.,
Chroneos Alexander,
Lee William E.
Publication year - 2017
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.14742
Subject(s) - max phases , materials science , nucleation , density functional theory , zirconium , cladding (metalworking) , phase (matter) , crystallography , analytical chemistry (journal) , thermodynamics , metallurgy , chemistry , computational chemistry , carbide , physics , organic chemistry , chromatography
Synthesis, characterization and density functional theory calculations have been combined to examine the formation of the Zr 3 (Al 1– x S i 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 S i x )C 2 , and particularly compositions with x ≈0.1, can be formed leading here to a yield of 59 wt%. It has been found that Zr 3 AlC 2 ‐ and by extension Zr 3 (Al 1– x S i x )C 2 ‐ formation rates benefit from the presence of traces 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 investigate the radiation tolerance of Zr 3 (Al 1– x S i x )C 2 , we have also considered the intrinsic defect properties 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 consider 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.