The Rendering from the Periodic System of the Elements on the stability, elastic, and electronic properties of M2AC phases

TL;DR

This study systematically investigates the stability, electronic, and mechanical properties of 288 M2AX phases using first-principle calculations, revealing fundamental bonding trends influenced by periodic arrangements of M and A-site elements.

Contribution

It provides a comprehensive dataset and analysis of MAX phases with various M and A elements, highlighting the role of M-A d-d interactions in elastic properties.

Findings

M-A d-d interactions significantly influence elastic constant C33.

Identified trends in stability and electronic structure across 288 compositions.

Periodic arrangements of M and A elements determine bonding and mechanical behavior.

Abstract

MAX phases are nanolaminated ternary materials that combine metallic and ceramic properties. Currently, the A-site elements replacement in traditional ones by later transition-metals opens a door to explore new types of MAX phases. In this work, we performed a systematic first-principle study to explore trends in stability, electronic structure and mechanical properties of 288 compositions of M2AX phases (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, W; A=Al, Si, P, S, Ga, Ge, As, Se, In, Sn, Sb, Te, Tl, Pb, Bi, Mn, Fe, Co, Ni, Cu, Zn, Tc, Ru, Rh, Pd, Ag, Cd, Os, Ir, Pt, Au, Hg; X=C). Such a dataset, combined with the rigid-band model been applied to most transition metal carbides, shows us the fundamental trends in bonding mechanisms and mechanical properties of MAX phases endowed with the periodic arrangements of M/A-site elements. It worth noting, in particular, the M-A d-d interactions of MAX phases uniquely contribute to the elastic constant C33.