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.
authors.affiliation: Department of Materials and Centre for Nuclear Engineering, Imperial College London, London SW7 2BP, United Kingdom.
authors.forename: Denis
authors.initials: D
authors.lastname: Horlait
authors.affiliation: IME, Australian Nuclear Science and Technology Organisation, Lucas Heights, New South Wales, Australia.|Westinghouse Electric Sweden, SE-721 63 Västerås, Sweden.
authors.forename: Simon C
authors.initials: SC
authors.lastname: Middleburgh
authors.affiliation: Department of Materials and Centre for Nuclear Engineering, Imperial College London, London SW7 2BP, United Kingdom.|Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, United Kingdom.
authors.forename: Alexander
authors.initials: A
authors.lastname: Chroneos
authors.affiliation: Department of Materials and Centre for Nuclear Engineering, Imperial College London, London SW7 2BP, United Kingdom.
authors.forename: William E
authors.initials: WE
authors.lastname: Lee