2017
DOI: 10.1038/s41598-017-10273-6
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Point defect formation in M2AlC (M = Zr,Cr) MAX phases and their tendency to disorder and amorphize

Abstract: First principles calculations are performed on Zr2AlC and Cr2AlC MAX phases to compare their ability to accommodate point defects under irradiation. Interatomic bonding is stronger in Cr2AlC than Zr2AlC but contrary to expectation Zr2AlC exhibits higher vacancy and antisite pair formation energies. However, interstitials and Frenkel defects are generally more difficult to form in Cr2AlC. The results are attributed to the mixed covalent/ionic/metallic nature of the bonding. Detailed comparison of all the energi… Show more

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Cited by 17 publications
(9 citation statements)
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“…Thus, Cr 2 AlC may be of interest e.g. for nuclear applications 21,22 , heat exchangers 23 or aero-engines 20 .…”
Section: Introductionmentioning
confidence: 99%
“…Thus, Cr 2 AlC may be of interest e.g. for nuclear applications 21,22 , heat exchangers 23 or aero-engines 20 .…”
Section: Introductionmentioning
confidence: 99%
“…So named Mn+1AXn (M: an early transition metal, A: group III or IV element and X: carbon or nitrogen) phases (n≥1) are nanolaminated ceramics with hexagonal crystal structure. The crystal structures are formed by layers of carbides or nitrides separated by layer of A atoms [5][6][7]. Attention in MAX phases have increased since their properties can be engineered to combine of both ceramic-and metal-like behaviours.…”
Section: Introductionmentioning
confidence: 99%
“…Defects with the lowest formation energies are the most likely to be created as a result of ion bombardment. Ab initio simulations of defect formation in Zr2AlC have been reported by Shah et al [28]. Although these calculations can only suggest the irradiation tolerance of this phase, they can give an indication on the likelihood of certain elements to form defects, as well as their corresponding defect types.…”
Section: Defect Evolution In Zr2alcmentioning
confidence: 99%