Synthesis and DFT investigation of new bismuth-containing MAX phases

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

doi:10.1038/srep18829

Synthesis and DFT investigation of new bismuth-containing MAX phases

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

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Abstract

The Mn + 1AXn phases (M = early transition metal; A = group A element and X = C and N) are materials exhibiting many important metallic and ceramic properties. In the present study powder processing experiments and density functional theory calculations are employed in parallel to examine formation of Zr2(Al1−xBix)C (0 ≤ x ≤ 1). Here we show that Zr2(Al1−xBix)C, and particularly with x ≈ 0.58, can be formed from powders even though the end members Zr2BiC and Zr2AlC seemingly cannot. This represents a significant extension of the MAX phase family, as this is the first report of a bismuth-based MAX phase.

Original language	English
Article number	18829
Journal	Scientific Reports
Volume	6
DOIs	https://doi.org/10.1038/srep18829
Publication status	Published - 7 Jan 2016

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title = "Synthesis and DFT investigation of new bismuth-containing MAX phases",

abstract = "The Mn + 1AXn phases (M = early transition metal; A = group A element and X = C and N) are materials exhibiting many important metallic and ceramic properties. In the present study powder processing experiments and density functional theory calculations are employed in parallel to examine formation of Zr2(Al1−xBix)C (0 ≤ x ≤ 1). Here we show that Zr2(Al1−xBix)C, and particularly with x ≈ 0.58, can be formed from powders even though the end members Zr2BiC and Zr2AlC seemingly cannot. This represents a significant extension of the MAX phase family, as this is the first report of a bismuth-based MAX phase. ",

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AU - Horlait, Denis

AU - Middleburgh, Simon C.

AU - Chroneos, Alexander

AU - Lee, William E.

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PY - 2016/1/7

Y1 - 2016/1/7

N2 - The Mn + 1AXn phases (M = early transition metal; A = group A element and X = C and N) are materials exhibiting many important metallic and ceramic properties. In the present study powder processing experiments and density functional theory calculations are employed in parallel to examine formation of Zr2(Al1−xBix)C (0 ≤ x ≤ 1). Here we show that Zr2(Al1−xBix)C, and particularly with x ≈ 0.58, can be formed from powders even though the end members Zr2BiC and Zr2AlC seemingly cannot. This represents a significant extension of the MAX phase family, as this is the first report of a bismuth-based MAX phase.

AB - The Mn + 1AXn phases (M = early transition metal; A = group A element and X = C and N) are materials exhibiting many important metallic and ceramic properties. In the present study powder processing experiments and density functional theory calculations are employed in parallel to examine formation of Zr2(Al1−xBix)C (0 ≤ x ≤ 1). Here we show that Zr2(Al1−xBix)C, and particularly with x ≈ 0.58, can be formed from powders even though the end members Zr2BiC and Zr2AlC seemingly cannot. This represents a significant extension of the MAX phase family, as this is the first report of a bismuth-based MAX phase.

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M3 - Article

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JO - Scientific Reports

JF - Scientific Reports

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Synthesis and DFT investigation of new bismuth-containing MAX phases

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