Crystal Structure and Elastic Properties of Hypothesized MAX Phase-like Compound (Cr2Hf)2Al3C3

TL;DR

This study predicts a new MAX phase-like compound, (Cr2Hf)2Al3C3, with a monoclinic structure and excellent elastic properties, expanding the potential for layered transition-metal carbides beyond traditional hexagonal MAX phases.

Contribution

It demonstrates the feasibility of incorporating diverse elements into MAX-like structures while maintaining crystallinity, using ab initio simulations to explore structure and properties.

Findings

(Cr2Hf)2Al3C3 has a monoclinic crystal structure.

The compound is energetically more stable than segregation and solid-solution phases.

It exhibits outstanding elastic moduli.

Abstract

The term "MAX phase" refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal and ceramic-like properties that have made these materials highly regarded candidates for numerous technological and engineering applications. Using (Cr2Hf)2Al3C3 as an example, we demonstrate the possibility of incorporating more types of elements into a MAX phase while maintaining the crystallinity, instead of creating solid-solution phases. The crystal structure and elastic properties of MAX-like (Cr2Hf)2Al3C3 are studied using the Vienna Ab initio Simulation Package. Unlike MAX phases with a hexagonal symmetry (P63/mmc, #194), (Cr2Hf)2Al3C3 crystallizes in the monoclinic space group of P21/m (#11) with lattice parameters of a = 5.1739 {\AA}, b = 5.1974 {\AA}, c = 12.8019 {\AA}; {\alpha} = {\beta} = 90{\deg}, {\gamma} = 119.8509{\deg}. Its structure is found to be energetically much more favorable with an energy (per formula unit) of -102.11 eV, significantly lower than those of the allotropic segregation (-100.05 eV) and solid-solution (-100.13 eV) phases. Calculations using a stress vs. strain approach and the VRH approximation for polycrystals also show that (Cr2Hf)2Al3C3 has outstanding elastic moduli.