Electronic parameters and thermodynamic properties of phases in the Mn-Ni-B system
|Nicolay Siman , Yuriy M. Goryachev , Volodymir Dekhtiaruk , Vladislav Y. Malakhov , Boris Rud , Lyudmila Fiyalka|
Institute for Problems of Materials Science, 3, Krzhizhanovsky, Kyiv 03142, Ukraine
Manganese, nickel, and their compounds with boron are known to be promising materials as an alternative for precious materials used in microelectronics.
The electronic structure of the six most stable borides in the Mn – B system: Mn4B, Mn2B, MnB2, MnB4, MnB6, and MnB12 has been investigated. The required calculation was performed using the multicluster version (MV) of group orbitals of liner combination of atomic orbitals (GOLCAO). On the basis of the calculated electronic parameters, the elastic-dynamic and thermodynamic properties as well as the formation heat of the borides under investigation were determined. These data indicate that there is a good correlation between the elastic-dynamic and the electronic-atomic parameters.
The established regularities of correlation between electronic-atomic and elastic-dynamic parameters may be used in optimization of process conditions in synthesis of composite systems based on manganese boride
Presentation: Poster at E-MRS Fall Meeting 2009, Symposium I, by Nicolay Siman
See On-line Journal of E-MRS Fall Meeting 2009
Submitted: 2009-08-04 10:46 Revised: 2009-08-04 10:46