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- W4385664738 abstract "Abstract Inherent brittleness, which easily leads to crack formation and propagation during use, is a serious problem for protective ceramic thin-film applications. Superlattice architectures, with alternating nm-thick layers of typically softer/stiffer materials, have been proven powerful method to improve the mechanical performance of, e.g., cubic transition metal nitride ceramics. Using high-throughput first-principles calculations, we propose that superlattice structures hold promise also for enhancing mechanical properties and fracture resistance of transition metal diborides with two competing hexagonal phases, $$alpha$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mi>α</mml:mi> </mml:math> and $$omega$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mi>ω</mml:mi> </mml:math> . We study 264 possible combinations of $$alpha /alpha$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mrow> <mml:mi>α</mml:mi> <mml:mo>/</mml:mo> <mml:mi>α</mml:mi> </mml:mrow> </mml:math> , $$alpha /omega$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mrow> <mml:mi>α</mml:mi> <mml:mo>/</mml:mo> <mml:mi>ω</mml:mi> </mml:mrow> </mml:math> or $$omega /omega$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mrow> <mml:mi>ω</mml:mi> <mml:mo>/</mml:mo> <mml:mi>ω</mml:mi> </mml:mrow> </mml:math> MB $$_2$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:msub> <mml:mrow /> <mml:mn>2</mml:mn> </mml:msub> </mml:math> (where M $$=$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mo>=</mml:mo> </mml:math> Al or group 3–6 transition metal) diboride superlattices. Based on energetic stability considerations, together with restrictions for lattice and shear modulus mismatch ( $$Delta a<4%$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mrow> <mml:mi>Δ</mml:mi> <mml:mi>a</mml:mi> <mml:mo><</mml:mo> <mml:mn>4</mml:mn> <mml:mo>%</mml:mo> </mml:mrow> </mml:math> , $$Delta G>40$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mrow> <mml:mi>Δ</mml:mi> <mml:mi>G</mml:mi> <mml:mo>></mml:mo> <mml:mn>40</mml:mn> </mml:mrow> </mml:math> GPa), we select 33 superlattice systems for further investigations. The identified systems are analysed in terms of mechanical stability and elastic constants, $$C_{ij}$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:msub> <mml:mi>C</mml:mi> <mml:mrow> <mml:mi>ij</mml:mi> </mml:mrow> </mml:msub> </mml:math> , where the latter provide indication of in-plane vs. out-of-plane strength ( $$C_{11}$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:msub> <mml:mi>C</mml:mi> <mml:mn>11</mml:mn> </mml:msub> </mml:math> , $$C_{33}$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:msub> <mml:mi>C</mml:mi> <mml:mn>33</mml:mn> </mml:msub> </mml:math> ) and ductility ( $$C_{13}-C_{44}$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mrow> <mml:msub> <mml:mi>C</mml:mi> <mml:mn>13</mml:mn> </mml:msub> <mml:mo>-</mml:mo> <mml:msub> <mml:mi>C</mml:mi> <mml:mn>44</mml:mn> </mml:msub> </mml:mrow> </mml:math> , $$C_{12}-C_{66}$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mrow> <mml:msub> <mml:mi>C</mml:mi> <mml:mn>12</mml:mn> </mml:msub> <mml:mo>-</mml:mo> <mml:msub> <mml:mi>C</mml:mi> <mml:mn>66</mml:mn> </mml:msub> </mml:mrow> </mml:math> ). The superlattice ability to resist brittle cleavage along interfaces is estimated by Griffith’s formula for fracture toughness. The $$alpha /alpha$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mrow> <mml:mi>α</mml:mi> <mml:mo>/</mml:mo> <mml:mi>α</mml:mi> </mml:mrow> </mml:math> -type TiB $$_2$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:msub> <mml:mrow /> <mml:mn>2</mml:mn> </mml:msub> </mml:math> /MB $$_2$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:msub> <mml:mrow /> <mml:mn>2</mml:mn> </mml:msub> </mml:math> (M $$=$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mo>=</mml:mo> </mml:math> Mo, W), HfB $$_2$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:msub> <mml:mrow /> <mml:mn>2</mml:mn> </mml:msub> </mml:math> /WB $$_2$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:msub> <mml:mrow /> <mml:mn>2</mml:mn> </mml:msub> </mml:math> , VB $$_2$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:msub> <mml:mrow /> <mml:mn>2</mml:mn> </mml:msub> </mml:math> /MB $$_2$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:msub> <mml:mrow /> <mml:mn>2</mml:mn> </mml:msub> </mml:math> (M $$=$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mo>=</mml:mo> </mml:math> Cr, Mo), NbB $$_2$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:msub> <mml:mrow /> <mml:mn>2</mml:mn> </mml:msub> </mml:math> /MB $$_2$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:msub> <mml:mrow /> <mml:mn>2</mml:mn> </mml:msub> </mml:math> (M $$=$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mo>=</mml:mo> </mml:math> Mo, W), and $$alpha /omega$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mrow> <mml:mi>α</mml:mi> <mml:mo>/</mml:mo> <mml:mi>ω</mml:mi> </mml:mrow> </mml:math> -type AlB $$_2$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:msub> <mml:mrow /> <mml:mn>2</mml:mn> </mml:msub> </mml:math> /MB $$_2$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:msub> <mml:mrow /> <mml:mn>2</mml:mn> </mml:msub> </mml:math> (M $$=$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mo>=</mml:mo> </mml:math> Nb, Ta, Mo, W), are suggested as the most promising candidates providing atomic-scale basis for enhanced toughness and resistance to crack growth." @default.
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- W4385664738 date "2023-08-08" @default.
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- W4385664738 title "Ceramic transition metal diboride superlattices with improved ductility and fracture toughness screened by ab initio calculations" @default.
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- W4385664738 cites W2519308556 @default.
- W4385664738 cites W2557627013 @default.
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- W4385664738 doi "https://doi.org/10.1038/s41598-023-39997-4" @default.
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