Deformation Modes and Anisotropy of Anti-Perovskite Ti3AN (A = Al, In and Tl) from First-Principle Calculations

Chen, Kuankuan; Liu, Cong; Hu, Meng; Hou, Xun; Li, Chunmei; Chen, Zhiqian

doi:10.3390/ma10040362

Cited by 10 publications

(5 citation statements)

References 60 publications

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“…Examples include Li 2.9 PO 3.3 N 0.46 , 15 75Li 2 S•25P 2 S 5 (LPS glass), 16 Li 7 La 3 Zr 2 O 12 , 17 Li 6 PS 5 Br, 18 Li 10 GeP 2 S 12 , 19 and Li 9. 54 Si 1.74 P 1.44 S 11.7 Cl 0.3 . 20 These materials open the door to realizing solid-state batteries (SSBs) that employ Li-metal as the anode (although several challenges associated with SE/electrode interfaces have yet to be resolved).…”

Section: ■ Introductionmentioning

confidence: 99%

“…Beyond alkali metals, many alkaline earths, 3d transition metals, and lanthanides are known to occupy the cation sublattice in the AP structure. − These APs exhibit a wide range of electronic, magnetic, and thermal properties and have been examined for applications such as thermoelectrics, memory devices, sensors, and optical devices. , Nonalkali metal APs typically contain small, first-row anions (B, C, N, or O) positioned at the octahedron centers (A site), with a variety of other anions occupying the cubic framework (B) sites.…”

Section: Introductionmentioning

confidence: 99%

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Multivalent Ion Transport in Anti-Perovskite Solid Electrolytes

Kim

Siegel

2021

Chem. Mater.

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Batteries based on the shuttling of multivalent (MV) ions are attractive energy storage systems due to their potential to transfer multiple electrons per working ion. Nevertheless, these batteries remain in an early stage of development, and performance improvements are desired for electrolytes that can transport MV ions efficiently and for cathode materials that can store MV ions at high capacity. The present study explores potential MV solid electrolytes (SEs) based on the anti-perovskite (AP) structure. Ten SE compositions are considered: Mg3NX, Ca3NX (where X = P, As, Sb, or Bi), Ca3PSb, and Ca3AsSb. First-principles calculations are used to predict several properties that are relevant for SE performance: stability, band gaps, elastic moduli, ion migration barriers, and defect formation energies. All compounds are predicted to be thermodynamically stable at 0 K. Similar to the monovalent AP SEs, lattice distortions in the MV systems decrease the energy barrier for percolating ion migration. Large energies associated with the formation of vacancies and interstitials imply that achieving high conductivities will require defect concentrations that are controlled via doping or composition variation. Of the compounds investigated, Mg3NAs, Ca3NAs, and Ca3PSb are the most promising. These SEs are predicted to be stable against Mg or Ca anodes and have barriers for vacancy migration that are less than ∼500 meV (less than ∼200 meV for interstitial migration). Stability against oxidation is maintained up to 1.2–1.7 V, implying that interfacial coatings may be needed to achieve compatibility with high-voltage cathodes.

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Section: ■ Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Multivalent Ion Transport in Anti-Perovskite Solid Electrolytes

Kim

Siegel

2021

Chem. Mater.

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“…Moreover, the ductile/brittle behavior was investigated from the view of Cauchy's pressures and Pugh's indicator (G/B). Parameter µ m = B/C 44 , known as the machinability index, assesses the suitability of materials for industrial applications, where large values of µ m (values of order 10 and more) indicate excellent lubricant properties of materials [32].…”

Section: Calculation Methodsmentioning

confidence: 99%

First Approach to ZrB2 Thin Films Alloyed with Silver Prepared by Magnetron Co-Sputtering

et al. 2023

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Hexagonal ZrB2 belongs to the group of ultra-high temperature ceramics representing an important class of materials with the potential to meet the high demands of today’s industry. However, this potential is limited by inherent brittleness and poor tribological properties. Here, the combination of density functional theory and experiment is used to investigate the effect of silver alloying on the mechanical and tribological properties of hexagonal ZrB2 thin films. Calculations indicate strong insolubility of Ag atoms in the ZrB2 metal sublattice and a significant effect on the mechanical properties, pointing out an improvement in ductility and tribological properties but at the cost of reduced hardness. The experiments confirmed the theoretical predictions of the strong insolubility of silver, where the magnetron-sputtered Zr1−xAgxB2+Δ films form a segregated nanostructure consisting of separated hexagonal ZrB2 and cubic Ag phases. With increased Ag content, values of Young’s modulus decrease from EZrB2.31 = 375 GPa to EZr0.26Ag0.74B0.89 = 154 GPa, followed by a decrease in hardness from HZrB2.31 = 30 GPa to a value of HZr0.26Ag0.74B0.89 = 4 GPa. The suppression of crack formation is also shown with the material flow around cube corner indents, indicating enhanced ductility. The improvement of tribological properties was also confirmed when the coefficient of friction (COF) was reduced from COFZrB2.31 ~0.9 to a value of COFZr0.26Ag0.74B0.89 ~0.25 for all counterpart materials—steel (100Cr6), Si3N4, and WC/Co.

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“…The results show that when the rolling reduction rate increased to 70%, the effective bonding area and bonding strength of the Ti/Al cladding composites increased. Chen et al [17] studied the strain models of three compounds, Ti 3 AN (A = Al, In and Tl). The elastic anisotropy of the antiperovskite Ti 3 AN was investigated, and the directionality of the atomic bonds was analyzed to reveal the nature of the elastic modulus anisotropy of the material.…”

Section: Introductionmentioning

confidence: 99%

“…Anisotropy can cause a non-uniformity in the deformation in different directions for materials used in engineering applications and increases a risk of advance damage in materials. However, there are few studies on the anisotropy of lscriptaminated composites in the existing literature [8][9][10][11][12][13][14][15][16][17][18][19][20][21]. This study focused on an in-depth analysis of the anisotropy, microstructure and mechanical properties of Ti/Al laminated composites that were fabricated by rolling in 0 • , 45 • and 90 • directions.…”

Section: Introductionmentioning

confidence: 99%

Influence of the Anisotropy on the Microstructure and Mechanical Properties of Ti/Al Laminated Composites

et al. 2020

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Anisotropy is the difference in the microstructure or mechanical properties of materials in different directions. Anisotropic behavior occurs in rolled sheets, and this anisotropy is very obvious in laminated composites. In this work, the influence of anisotropy on the microstructure and mechanical properties of Ti/Al laminated composites fabricated by rolling was investigated. The results show that the microstructure and mechanical properties of the Ti/Al laminated composites were obviously anisotropic. The grains in the Al layer of the composites were elongated along the rolling direction and were compressed perpendicular to the rolling direction. The grains in the Ti layer of the composites had no obvious preferential orientation and comprised mainly twins. With the rolling direction as 0°, the mechanical properties of the Ti/Al laminated composites varied greatly as the angle of the composites increased. The tensile strength, elongation and bond strength of the Ti/Al laminated composites decreased with increasing angle of the composites. In addition, the microhardness of the Ti/Al laminated composites increased with increasing angle of the composites.

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Deformation Modes and Anisotropy of Anti-Perovskite Ti3AN (A = Al, In and Tl) from First-Principle Calculations

Cited by 10 publications

References 60 publications

Multivalent Ion Transport in Anti-Perovskite Solid Electrolytes

Multivalent Ion Transport in Anti-Perovskite Solid Electrolytes

First Approach to ZrB2 Thin Films Alloyed with Silver Prepared by Magnetron Co-Sputtering

Influence of the Anisotropy on the Microstructure and Mechanical Properties of Ti/Al Laminated Composites

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