Novel structural evolution of several nanolaminate Mn+1AXn (n=1, 2, 3, etc.) ceramics under pressure from first principles

TL;DR

This study uses first-principles calculations to explore the structural stability and phase transitions of various Mn+1AXn nanolaminate ceramics under high pressure, revealing element-dependent behaviors and common transition pathways.

Contribution

It provides detailed insights into the pressure-induced phase transitions and metastable states of Mn+1AXn ceramics, highlighting the influence of M and A elements on transition pressures and pathways.

Findings

Ti2GaN has a higher phase transition pressure than Zr2GaN.

Mo2GaC exhibits the lowest phase transition pressure among studied MAX phases.

Metastable phases transition within a narrow pressure range around 90-115 GPa.

Abstract

We did extensive research for the typical nanolaminate Mn+1AXn (n=1, 2, 3) ceramics focusing on the structural stability, the phase transition pressure of Ti2GaN (160 GPa) is far higher than that of Zr2GaN (92 GPa), meaning the strong M dependence of the same group, whereas Zr2AlN (98 GPa) has similar value with that of Zr2GaN, meaning the weak A dependence. Mo2GaC shows lowest phase transition pressure among all of the known MAX, meaning that C-containing phase has lower phase transition pressure than that of N-containing counterparts. All of the metastable phases of the selected MAX transition almost at the same time, such as all of the metastable phases of Zr2AlN transition at the similar pressure, about 90-110 GPa, with a very narrow pressure range of less than 20 GPa, as is also the case for Zr2GaN corresponding to 90-115 GPa and for Mo2GaC corresponding to 10-25 GPa. Mo2GaC presents multi-phase co-existence status at high pressure, whose P63/mmc alpha-beta phase transition is the more commonly and frequently occurred route in this kind of MAX structure. The hexagonal P63-mmc to tetragonal P4-mmm transition is the common direct route for the N-containing MAX due probably to the high transition pressure. P63/mmc alpha-beta-P4-mmm transition might be the common route for the C-containing MAX due probably to the low alpha-beta transition pressure. Nb2InN(Nb2GaN) and Mo2InN present c-axis abnormal elongation at low pressures, these compounds have negative formation of energy at ambient conditions, meaning that all of them are stable or experimentally synthesizeable.