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Ab intio study of Yni4Si under pressure

Pugaczowa-Michalska M., Falkowski M., Kowalczyk A.

Materials Science Poland

2008

Vol. 26, No. 4

1015--1019

In the framework of the density functional theory, we study conditions of formation of YNi4Si and its electronic properties under pressure. Within the local density approximation (LDA) used in calculation, the equilibrium volume and the bulk modulus are obtained. The theoretical electronic specific heat coefficient γ (12.32 mJ/(f.u. mol K2)) derived from the density of states at the Fermi energy at ambient pressure and the experimental value of γ (13 mJ/(mol K2)) are in a reasonable agreement.

Ab initio study of ordering degree in Fe3Si doped with Mn

Go A., Pugaczowa-Michalska M., Dobrzyński L.

Materials Science Poland

2007

Vol. 25, No. 4

1223--1227

Energetic stability of atomic exchange of sites between different sublattices in Fe3Si, pure and doped with Mn, crystallizing in the DO3-type structure is studied by ab initio calculations. A small chemical disorder between B and D sites preferred in Fe3Si and Fe2.875Mn0.125Si is in good agreement with the Mössbauer studies.