Effects of high pressure on ScMN 2 -type (M = V, Nb, Ta) phases studied by density functional theory [Elektronisk resurs]

• ScMN2-type (M = V, Nb, Ta) phases are layered materials that have been experimentally reported for M = Ta and Nb, but their high-pressure properties have not been studied. Here, we have used first-principles calculations to study their thermodynamic stability, elastic and electronic properties at high-pressure. We have used density functional theory to calculate the formation enthalpy relative to the competing binary phases, electronic density of states and elastic constants (c(ij)), bulk (B), shear (G) and Youngs (E) modulus as the pressure is varied from 0 to 150 GPa. Our results show that when the pressure increases from 0 to 150 GPa, elastic constants, bulk, shear and elastic moduli increase in the range 53-216% for ScTaN2, 72-286% for ScNbN2, and 61-317% for ScVN2. 

Ämnesord

Natural Sciences  (ssif)

Chemical Sciences  (ssif)

Inorganic Chemistry  (ssif)

Naturvetenskap  (ssif)

Kemi  (ssif)

Oorganisk kemi  (ssif)

Genre

government publication  (marcgt)

Indexterm och SAB-rubrik

ScTaN2; Inverse MAX phase; High pressure; Density functional theory