1306.3540 (Yuxiang Mo et al.)

(Cr2Hf)2Al3C3 - a proposed template for a new group of MAX-like
materials    [PDF]

Yuxiang Mo, Sitaram Aryal, Paul Rulis, Wai-Yim Ching

We predict the emergence of a new group of crystalline materials based on the template example of (Cr2Hf)2Al3C3. It has monoclinic symmetry with a P21/m space group (#11), instead of P63/mmc (#194) possessed by its progenitor, MAX phases. The lattice parameters of (Cr2Hf)2Al3C3 were found to be: a = 5.1706 {\AA}, b = 5.1945 {\AA}, c = 12.8104 {\AA}; {\alpha} = {\beta} = 90{\deg}, {\gamma} = 119.8474{\deg}. The elastic properties and electronic structures are studied using the Vienna Ab initio Simulation Package and the first-principles orthogonalized linear combination of atomic orbitals method, respectively.

View original: http://arxiv.org/abs/1306.3540