Engineering topics
Manchanda, P.
Publications and source records attributed to Manchanda, P..
Ferromagnetism in Laves-phase WFe{sub 2} nanoparticles
While rare-earth based Laves phases are known to exhibit large magnetostriction, the magnetic properties of some binary Laves phases containing transition metals alone are not well known. This is because many of these compounds contain refractory elements that complicate melt processing due to high melting temperatures and extensive phase separation. Here, phase-pure WFe{sub 2} nanoclusters, with the hexagonal C14 Laves structure, were deposited via inert gas condensation, allowing for the first known measurement of ferromagnetism in this phase, with M{sub S} of 26.4 emu/g (346 emu/cm{sup 3}) and a K{sub U} of 286 kerg/cm{sup 3}, at 10 K, and a T{sub C} of 550 K.
Correlations in rare-earth transition-metal permanent magnets
It is investigated how electron-electron correlations affect the intrinsic properties of rare-earth transition-metal magnets. Focusing on orbital moment and anisotropy, we perform model calculations for 3d-4f alloys and density-functional theory (DFT) calculations for NdCo{sub 5}. On an independent-electron level, the use of a single Slater determinant with broken spin symmetry introduces Hund's rule correlations, which govern the behavior of rare-earth ions and of alloys described by the local spin density approximation (LSDA) and LSDA + U approximations to DFT. By contrast, rare-earth ions in intermetallics involve configuration interactions between two or more Slater determinants and lead to phenomena such as spin-charge distribution. Analyzing DFT as a Legendre transformation and using Bethe's crystal-field theory, we show that the corresponding density functionals are very different from familiar LSDA-type expressions and outline the effect of spin-charge separation on the magnetocrystalline anisotropy.
Spin-modified catalysis
First-principle calculations are used to explore the use of magnetic degrees of freedom in catalysis. We use the Vienna Ab-Initio Simulation Package to investigate both L1{sub 0}-ordered FePt and CoPt bulk materials and perform supercell calculations for FePt nanoclusters containing 43 atoms. As the catalytic activity of transition-metal elements and alloys involves individual d levels, magnetic alloying strongly affects the catalytic performance, because it leads to shifts in the local densities of states and to additional peaks due to magnetic-moment formation. The peak shift persists in nanoparticles but is surface-site specific and therefore depends on cluster size. Our research indicates that small modifications in stoichiometry and cluster size are a useful tool in the search for new catalysts.