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

Sci Rep. 2016 Jan 7:6:18829. doi: 10.1038/srep18829.

Authors

Denis Horlait¹, Simon C Middleburgh^{2

3}, Alexander Chroneos^{1

4}, William E Lee¹

Affiliations

¹ Department of Materials and Centre for Nuclear Engineering, Imperial College London, London SW7 2BP, United Kingdom.
² IME, Australian Nuclear Science and Technology Organisation, Lucas Heights, New South Wales, Australia.
³ Westinghouse Electric Sweden, SE-721 63 Västerås, Sweden.
⁴ Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, United Kingdom.

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.

Publication types

Research Support, Non-U.S. Gov't