Does aluminum play well with others? Intrinsic Al-A alloying behavior in 211/312 MAX phases

Arróyave, Raymundo; Talapatra, Anjana; Duong, Thien; Son, Woongrak; Gao, Huili; Radović, Miladin

doi:10.1080/21663831.2016.1241319

Cited by 20 publications

(14 citation statements)

References 58 publications

(66 reference statements)

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“…The Zr 3 SiC 2 end‐member was not studied as solid solutions are energetically more favorable phases. Solid solutions were calculated to be formed as shown in different DFT studies, in which the enthalpy of mixing in Ti 3 (Al 1‐x ,A x )C 2 , Ti 2 (Al 1‐x ,A x )C, and Zr 2 (Al 1‐x ,A x )C for different A elements, including Si, were calculated . A glove box was used to avoid oxygen contamination or exposure to any hazardous process during handling.…”

Section: Methodsmentioning

confidence: 99%

Experimental synthesis and density functional theory investigation of radiation tolerance of Zr₃(Al_1‐_xSi_x)C₂MAX phases

Zapata-Solvas

Christopoulos

et al. 2017

J Am Ceram Soc

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Synthesis, characterization 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 been 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 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 Si x )C 2 , we have also considered the intrinsic defect properties of the end-members. properties (high elastic stiffness, high melting temperature, high thermal shock resistance, good machinability, high thermal, and electrical conductivity). 2,6-12 Such properties drive their technological importance and are attributed to their structure, which consists of the stacking of n "ceramic" layer(s) interleaved by an A "metallic" layer. 2,[6][7][8] MAX phases crystallize with the hexagonal P6 3 /mmc space group (no. 194).1,2 The MAX phase family has three main forms, first M 2 AX (i.e., n=1) type which are commonly --

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Section: Methodsmentioning

confidence: 99%

Experimental synthesis and density functional theory investigation of radiation tolerance of Zr₃(Al_1‐_xSi_x)C₂MAX phases

Zapata-Solvas

Christopoulos

et al. 2017

J Am Ceram Soc

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“…One of the unique structural characteristics of MAX phases is that they can be formed in various solid solutions with pure or mixtures of M, A, and X elements [41][42][43][44][45][46][47][48][49][50][51]. In addition to traditional M n+1 AX n MAX phases, several sets of crystalline ordered double transition metal MAX phases, M ′ 2 M ′′ AX 2 , M ′ 2 M ′′ 2 AX 3 [52,53], and (M ′ 2/3 M ′′ 1/3 ) 2 AX [54][55][56], have been discovered recently.…”

Section: Introductionmentioning

confidence: 99%

Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials

Khazaei

Wang

Sevik

et al. 2018

Phys. Rev. Materials

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Recently, a group of MAX phases, (Mo 2/3 Y 1/3 )2AlC, (Mo 2/3 Sc 1/3 )2AlC, (W 2/3 Sc 1/3 )2AlC, (W 2/3 Y 1/3 )2AlC, and (V 2/3 Zr 1/3 )2AlC, with in-plane ordered double transition metals, named iMAX phases, have been synthesized. Experimentally, some of these MAX phases can be chemically exfoliated into two-dimensional (2D) single-or multilayered transition metal carbides, so-called MXenes. Accordingly, the 2D nanostructures derived from iMAX phases are named iMXenes. Here, we investigate the structural stabilities and electronic structures of the experimentally discovered iMAX phases and their possible iMXene derivatives. We show that the iMAX phases and their pristine, F, or OH-terminated iMXenes are metallic. However, upon O termination, (Mo 2/3 Y 1/3 )2C, (Mo 2/3 Sc 1/3 )2C, (W 2/3 Y 1/3 )2C, and (W 2/3 Sc 1/3 )2C iMXenes turn into semiconductors. The semiconducting iMXenes may find applications in piezoelectricity owing to the absence of centrosymmetry. Our calculations reveal that the semiconducting iMXenes possess giant piezoelectric coefficients as large as 45×10 −10 C/m.

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“…In fact, Zr2PbC [69,70] and Zr2(Al0.42,Bi0.58)C [39] have already been experimentally synthesized. In addition, random mixing energies have been calculated for various A-elements in Zr2(Al,A)C MAX phases, and mixing Al with both Bi and Pb was found to be energetically favorable, forming MAX phase solid solutions [71].…”

Section: The Chemical Instability Of Zr2alc In Liquid Lbementioning

confidence: 99%

Compatibility of Zr2AlC MAX phase-based ceramics with oxygen-poor, static liquid lead–bismuth eutectic

et al. 2020

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This work investigates the compatibility of Zr2AlC MAX phase-based ceramics with liquid LBE, and proposes a mechanism to explain the observed local Zr2AlC/LBE interaction. The ceramics were exposed to oxygen-poor (CO  2.210 -10 mass%), static liquid LBE at 500°C for 1000 h. A new Zr2(Al,Bi,Pb)C MAX phase solid solution formed in-situ in the LBE-affected Zr2AlC grains. Out-of-plane ordering was favorable in the new solid solution, whereby A-layers with high and low-Bi/Pb contents alternated in the crystal structure, in agreement with first-principles calculations. Bulk Zr2(Al,Bi,Pb)C was synthesized by reactive hot pressing to study the crystal structure of the solid solution by neutron diffraction.

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Does aluminum play well with others? Intrinsic Al-A alloying behavior in 211/312 MAX phases

Cited by 20 publications

References 58 publications

Experimental synthesis and density functional theory investigation of radiation tolerance of Zr₃(Al_1‐_xSi_x)C₂MAX phases

Experimental synthesis and density functional theory investigation of radiation tolerance of Zr₃(Al_1‐_xSi_x)C₂MAX phases

Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials

Compatibility of Zr2AlC MAX phase-based ceramics with oxygen-poor, static liquid lead–bismuth eutectic

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Does aluminum play well with others? Intrinsic Al-A alloying behavior in 211/312 MAX phases

Cited by 20 publications

References 58 publications

Experimental synthesis and density functional theory investigation of radiation tolerance of Zr3(Al1‐xSix)C2MAX phases

Experimental synthesis and density functional theory investigation of radiation tolerance of Zr3(Al1‐xSix)C2MAX phases

Electronic structures of iMAX phases and their two-dimensional derivatives: A family of piezoelectric materials

Compatibility of Zr2AlC MAX phase-based ceramics with oxygen-poor, static liquid lead–bismuth eutectic

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Experimental synthesis and density functional theory investigation of radiation tolerance of Zr₃(Al_1‐_xSi_x)C₂MAX phases

Experimental synthesis and density functional theory investigation of radiation tolerance of Zr₃(Al_1‐_xSi_x)C₂MAX phases