Pressure effects on structure, mechanical properties and thermal conductivity of V<sub>2</sub>SnC: a first-principles study

Liu, Ying Y.; Wang, Yi X.; Yan, Zheng; Liu, Wei; Zhou, Gao L.; Xiong, Ke; Gu, Jian B.

doi:10.1080/14786435.2021.1988747

Cited by 4 publications

(1 citation statement)

References 51 publications

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“…In addition, the chalcogen-containing MAX phases with more robust mechanical properties received greater attention than the corresponding aluminum-containing MAX phases [18]. Currently, the MAX phases with sulfur elements at A sites are limited to Ti 2 SC, Zr 2 SC, Hf 2 SC, Nb 2 SC, and M 2 SB (M = Zr, Hf, Nb) [19]. The experimental realization of Se occupying the A site in a Zr 2 SeC MAX phase has expanded the family of nano-laminated ternary carbides [20].…”

Section: Introductionmentioning

confidence: 99%

Structural, Electronic, and Mechanical Properties of Zr2SeB and Zr2SeN from First-Principle Investigations

et al. 2023

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MAX phases have exhibited diverse physical properties, inspiring their promising applications in several important research fields. The introduction of a chalcogen atom into a phase of MAX has further facilitated the modulation of their physical properties and the extension of MAX family diversity. The physical characteristics of the novel chalcogen-containing MAX 211 phase Zr2SeB and Zr2SeN have been systematically investigated. The present investigation is conducted from a multi-faceted perspective that encompasses the stability, electronic structure, and mechanical properties of the system, via the employment of the first-principles density functional theory methodology. By replacing C with B/N in the chalcogen-containing MAX phase, it has been shown that their corresponding mechanical properties are appropriately tuned, which may offer a way to design novel MAX phase materials with enriched properties. In order to assess the dynamical and mechanical stability of the systems under investigation, a thorough evaluation has been carried out based on the analysis of phonon dispersions and elastic constants conditions. The predicted results reveal a strong interaction between zirconium and boron or nitrogen within the structures of Zr2SeB and Zr2SeN. The calculated band structures and electronic density of states for Zr2SeB and Zr2SeN demonstrate their metallic nature and anisotropic conductivity. The theoretically estimated Pugh and Poisson ratios imply that these phases are characterized by brittleness.

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Section: Introductionmentioning

confidence: 99%

Structural, Electronic, and Mechanical Properties of Zr2SeB and Zr2SeN from First-Principle Investigations

et al. 2023

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High Pressure Study of New Type of MAX Phases: Hf₂AB₂ (A = In, Sn)

Rahman

Kholil

Khatun

et al. 2022

Physica Status Solidi (b)

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This study carries out density functional theory (DFT)‐based simulation in order to observe the effect of pressure (up to 120 GPa) on the various physical properties of boron (B) containing new MAX compounds Hf2InB2 and Hf2SnB2. Structural parameters in ambient conditions show excellent concordance with prior experimental and theoretical data. A decreasing trend of lattice parameters with pressure is observed. The stability of the phases under pressure is determined by calculating the elastic constant using the Born stability criteria, and is found stable within the studied pressure range. Pressure's effect on the various elastic moduli is considered, and a linear response with pressure is observed. The brittle/ductile behavior under pressure is investigated, and a brittle to ductile phase transition is found. An opposite trend of elastic moduli with pressure is observed for Vickers hardness. The nonlinear variation of Vickers hardness with pressure has been interpreted in terms of Pugh ratio and density of states (DOS). A decreasing trend of the anisotropic indices is observed for Hf2InB2, while an increasing trend is observed for Hf2SnB2. The electronic and optical properties are also significantly influenced by the pressure. The results obtained at zero GPa have been compared with previous results and show significant agreement.

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Synthesis and magnetic studies of Mn/Fe/Co doping V2SnC ternary ceramics

Yan

Huang

Yang

et al. 2023

Ceramics International

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Pressure effects on structure, mechanical properties and thermal conductivity of V₂SnC: a first-principles study

Cited by 4 publications

References 51 publications

Structural, Electronic, and Mechanical Properties of Zr2SeB and Zr2SeN from First-Principle Investigations

Structural, Electronic, and Mechanical Properties of Zr2SeB and Zr2SeN from First-Principle Investigations

High Pressure Study of New Type of MAX Phases: Hf₂AB₂ (A = In, Sn)

Synthesis and magnetic studies of Mn/Fe/Co doping V2SnC ternary ceramics

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Pressure effects on structure, mechanical properties and thermal conductivity of V2SnC: a first-principles study

Cited by 4 publications

References 51 publications

Structural, Electronic, and Mechanical Properties of Zr2SeB and Zr2SeN from First-Principle Investigations

Structural, Electronic, and Mechanical Properties of Zr2SeB and Zr2SeN from First-Principle Investigations

High Pressure Study of New Type of MAX Phases: Hf2AB2 (A = In, Sn)

Synthesis and magnetic studies of Mn/Fe/Co doping V2SnC ternary ceramics

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Pressure effects on structure, mechanical properties and thermal conductivity of V₂SnC: a first-principles study

High Pressure Study of New Type of MAX Phases: Hf₂AB₂ (A = In, Sn)