Synthesis and DFT investigation of new bismuth-containing MAX phases

Horlait, Denis; Middleburgh, Simon C.; Chroneos, Alexander; Lee, William

doi:10.1038/srep18829

Cited by 111 publications

(94 citation statements)

References 43 publications

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“…Gao et al [20] recently investigated solid solutions in the Ti 3 (Al 1−x Si x )C 2 system and found not only stable solid solutions through the entire composition range but also significant solid-solution hardening without compromising oxidation resistance. Finally, Horlait et al [16] provided the first evidence for Bi-containing MAX phases (Zr 2 Al 1−x Bi x C with x ∼ 0.58), while Lapauw recently reported the synthesis of Zr 2 AlC, albeit in a two-phase microstructure with ZrC being the secondary phase [21].…”

Section: Introductionmentioning

confidence: 99%

“…Mixing in the A sublattice has been recently investigated experimentally and computationally [16]. Bei et al [17], for example, investigated Ti 2 Al 1−x Sn x C solid solutions and concluded that the addition of low melting elements in the A sublattice of aluminum-containing MAX phases could lead to reduction of oxidationinduced crack healing temperatures.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

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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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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 energy barriers for diffusion) [16][17][18][19]. Controlling point defects such as vacancies is important for semiconductors, superconductors, and oxides [20][21][22][23][24][25][26][27][28]. A way to defect engineer the concentration and clustering of point defects in the anion sublattice (for example oxygen vacancies) is via the introduction of dopants.…”

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confidence: 99%

Defect processes in Li2ZrO3: insights from atomistic modelling

Kordatos

Christopoulos

Kelaidis

et al. 2017

J Mater Sci: Mater Electron

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density functional theory (DFT) simulations in conjunction with experimental nuclear magnetic resonance (NMR) in order to investigate the Li ion migration mechanisms. Disorder in the anion sublattice can impact the material properties and the diffusion of point defects [14,15]. This is a common future in energy related materials where intrinsic disorder and doping can influence the formation (i.e. concentration of point defects mediating diffusion) and the migration (i.e. the energy barriers for diffusion) [16][17][18][19]. Controlling point defects such as vacancies is important for semiconductors, superconductors, and oxides [20][21][22][23][24][25][26][27][28]. A way to defect engineer the concentration and clustering of point defects in the anion sublattice (for example oxygen vacancies) is via the introduction of dopants. This is effectively to maintain charge balance in the lattice [29]. For example the introduction of two trivalent dopants in the tetravalent cerium site in CeO 2 can be charge balanced by the formation of an oxygen vacancy. Therefore the introduction of trivalent dopants in CeO 2 is an efficient way to form oxygen vacancies at concentrations higher than the equilibrium concentration [29].Atomistic simulation is an efficient and powerful way to understand the energetics of point defects in energy materials [30][31][32]. The main aim of the present study is to systematically investigate the intrinsic defect processes and impact of doping in Li 2 ZrO 3 using DFT. In particular, we consider here divalent (Mg, Zn, Ca, Cd, Sr, Ba), trivalent (Al, Ga, Sc, In, Y) and tetravalent (Si, Ge, Ti, Sn, Pb, Ce) substitutionals and their association with oxygen vacancies.Abstract Lithium zirconate (Li 2 ZrO 3 ) is an important material that is considered as an anode in lithium-ion batteries and as a nuclear reactor breeder material. The intrinsic defect processes and doping can impact its material properties. In the present study we employ density functional theory calculations to calculate the defect processes and doping in Li 2 ZrO 3 . Here we show that the lithium Frenkel is the dominant intrinsic defect process and that dopants substituting in the zirconium site strongly associate with oxygen vacancies. In particular, it is calculated that divalent dopants more strongly bind with oxygen vacancies, with trivalent dopants following in binding energies and even tetravalent dopands having significant binding energies. The results are discussed in view of the application of Li 2 ZrO 3 in energy applications.

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“…In the past few decades of the miniaturization of devices, the introduction of more structurally complicated materials in conjunction with demanding processing and operating conditions have made the study of defects in materials increasingly important [1][2][3][4][5][6][7][8][9][10]. There is no single recipe of how to treat materials and what is the optimum concentration of defects.…”

Section: Introductionmentioning

confidence: 99%

Toward Defect Engineering Strategies to Optimize Energy and Electronic Materials

et al. 2017

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Abstract:The technological requirement to optimize materials for energy and electronic materials has led to the use of defect engineering strategies. These strategies take advantage of the impact of composition, disorder, structure, and mechanical strain on the material properties. In the present review, we highlight key strategies presently employed or considered to tune the properties of energy and electronic materials. We consider examples from electronic materials (silicon and germanium), photocatalysis (titanium oxide), solid oxide fuel cells (cerium oxide), and nuclear materials (nanocomposites).

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Synthesis and DFT investigation of new bismuth-containing MAX phases

Cited by 111 publications

References 43 publications

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

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

Defect processes in Li2ZrO3: insights from atomistic modelling

Toward Defect Engineering Strategies to Optimize Energy and Electronic Materials

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