Erratum: High-throughput combinatorial study of the effect of 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi mathvariant="bold-italic">M</mml:mi></mml:math>
 site alloying on the solid solution behavior of 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi mathvariant="bold-italic">M</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi mathvariant="bold">AlC</mml:mi></mml:mrow></mml:math>
 MAX phases [Phys. Rev. B 
<b>94</b>
, 104106 (2016)]

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

doi:10.1103/physrevb.95.059904

Cited by 19 publications

(30 citation statements)

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“…The overall picture of negative formation energy shows the thermodynamic stability of each of disordered MAX phase, relative to their elemental constituents, considered in this study. Our simulations also suggest that the compositional dependence of the energy of mixing is complex and non-ideal [48]. The minimum in the energy of mixing obtained for ordered ( Fig.…”

Section: Resultssupporting

confidence: 61%

The effect of chemical disorder on defect formation and migration in disordered max phases

2020

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MAX phases have attracted increased attention due to their unique combination of ceramic and metallic properties. Point-defects are known to play a vital role in the structural, electronic and transport properties of alloys in general and this system in particular. As some MAX phases have been shown to be stable in non-stoichiometric compositions, it is likely that such alloying effects will affect the behavior of lattice point defects. This problem, however, remains relatively unexplored. In this work, we investigate the alloying effect on the structural-stability, energystability, electronic-structure, and diffusion barrier of point defects in MAX phase alloys within a first-principles density functional theory framework. The vacancy (VM, VA, VX) and antisite (M-A; M-X) defects are considered with M and A site disorder in (Zr-M)2(AA')C, where M=Cr,Nb,Ti and AA'=Al, Al-Sn, Pb-Bi. Our calculations suggest that the chemical disorder helps lower the VA formation energies compared to VM and VX. The VA diffusion barrier is also significantly reduced for M-site disorder compared to their ordered counterpart. This is very important finding because reduced barrier height will ease the Al diffusion at high-operating temperatures, which will help the formation of passivating oxide layer (i.e., Al2O3 in aluminum-based MAX phases) and will slow down or stop the material degradation. We believe that our study will provide a fundamental understanding and an approach to tailor the key properties that can lead to the discovery of new MAX phases.

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Section: Resultssupporting

confidence: 61%

The effect of chemical disorder on defect formation and migration in disordered max phases

2020

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“…If we further consider the possibility of mixing of more than one unique species in the different lattices, the MAX phase space expands astronomically to potentially billions of possibilities. Depending on the intrinsic mixing energies (and temperatures) within each sublattice, potential MAX alloys could form as true solid solutions or ordered compounds [9]. To date, however, only an infinitesimal fraction of this enormous space has been explored, with at most a few dozen solid solutions [10] having been synthesized and characterized.…”

Section: Introductionmentioning

confidence: 99%

“…When the chemical interactions within a single sublattice are less exothermic, solid solutions can be stabilized through contributions from the resulting configurational (i.e. mixing) entropy [9]. Entropic stabilization has been explored as a strategy to synthesize specific MAX phases that are metastable in their pure state, as the work by Horlait et al [15] on the attempted stabilization of (Zr, M) 2 AlC and Zr 2 (Al, A)C illustrates.…”

Section: Introductionmentioning

confidence: 99%

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

Arróyave

Talapatra

Duong

et al. 2016

Materials Research Letters

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The search for further control over the properties of MAX phases as well as the promise of discovering compounds with new functionalities has resulted in an increased interest in MAX solid solutions resulting from mixing in either the M, A, or X sublattices. The possibility of alloying MAX compounds not only enables finer tuning of their properties but can also be used to stabilize compounds that may otherwise be metastable in their pure state. In this letter, we present an ab initio-based investigation of the intrinsic alloying behavior in the A sublattice of Ti 2 (Al,A)C, Zr 2 (Al,A)C and Ti 3 (Al,A)C 2 MAX compounds. IMPACT STATEMENTIn this work, we present for the first time a comprehensive study of the intrinsic alloying tendencies in MAX solid solutions with (Al,A) mixing in the A sublattice. ARTICLE HISTORY

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“…MAX phases have good metallic properties high thermal shock resistance, electrical and thermal conductivity, damage tolerance, plastical deformation, whereas they are relatively soft and machinable [2][3][4][5][6]. Alike ceramics, they exhibit high melting temperature, high elastic rigidity, low density, creep and wear resistance, high elastic stiffness, high oxidation and corrosion resistance and can be used to form 2D-materials (MXenes) [7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22].…”

Section: Introductionmentioning

confidence: 99%

Structural and optical properties of the recently synthesized (Zr3−x Ti x )AlC2 MAX phases

Hadi

Panayiotatos

Chroneos

2016

J Mater Sci: Mater Electron

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In the present study we investigate the structural, Fermi surface and optical properties of the recently synthesized (Zr 3-x Ti x )AlC 2 MAX phases using density functional theory. The inclusion of Ti in the M site causes a reduction of both the a and c lattice parameters. The reduction of the a lattice parameter with respect to Ti content is more significant and this is reflected in the increase of the c/a ratio. The Fermi surfaces are formed mainly due to the low-dispersive transition metal d-like orbitals, which are responsible for the conductivity in the compounds. The energy loss spectra reveals that the two end members of (Zr 3-x Ti x )AlC 2 (x = 0 and 3) change from metallic to dielectric response at incident light energies 11.9, 13.4 and 10.8, 13.5 eV for [100] and [001] polarization directions, respectively. The reflectivity spectra indicate the ability of two end compounds Zr 3 AlC 2 and Ti 3 AlC 2 to be candidate materials for coatings to reduce solar heating. The calculated optical functions show the dependence on the polarization directions.

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Erratum: High-throughput combinatorial study of the effect of M site alloying on the solid solution behavior of M2AlC MAX phases [Phys. Rev. B 94 , 104106 (2016)]

Cited by 19 publications

References 0 publications

The effect of chemical disorder on defect formation and migration in disordered max phases

The effect of chemical disorder on defect formation and migration in disordered max phases

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

Structural and optical properties of the recently synthesized (Zr3−x Ti x )AlC2 MAX phases

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