The influence of N content on structure, phase stability, elastic and electronic properties in Ti3AlC2−xNx (x = 0–2). Issue 7 (7th April 2017)

• Record Type: Journal Article
• Authors: Qin, Xia; Zhang, Peigen; Wang, Shun; Du, Yulei; Zhang, Yamei; Sun, Zhengming
• Is Part Of: Physica status solidi. Volume 254:Issue 7(2017)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2017-04-07
• Subjects: density of states -- first‐principles calculations -- MAX phases -- nitrogen -- solid solutions -- Ti3AlC2; Solid state physics -- Periodicals; Solids -- Periodicals; Atomic structure -- Periodicals; 530.41
• DOI: 10.1002/pssb.201700009
• Languages: English
• ISSNs: 0370-1972

Abstract

Abstract : Ab inito calculations have been carried out to investigate the structure, phase stability, elastic and electronic properties of the solid solution of Ti3 AlC2− x N x ( x = 0–2), which were compared with the isostructural and already synthesized end member Ti3 AlC2 . The substitution of C atoms by N atoms affects the structural parameters a and c . The differences of atomic radius and the bond lengths lead to the changes of structural parameters. Results indicate that Ti3 AlCN has the lowest formation energy among the solid solutions, and from the calculation of the cohesive energy, it is found that the stabilities of Ti3 AlC2− x N x ( x = 0–2) decrease as more N atoms substitute C atoms. The elastic moduli increase as more C atoms are replaced with N atoms. As x increases, Ti3 AlC2− x N x solid solutions become stiffer than Ti3 AlC2 . The calculated density of states suggests that the conductivity of Ti3 AlC2− x N x originates from the Ti‐3 d contribution and the electrical conductivity becomes higher as more N atoms substitute C atoms.