A model RSMA potential is demonstrated for 3d transition metals, with only first neighbor shell interactions, which can correctly predict the experimental trend in the relative stability of the fee and hep structures. A generalization of RSMA is proposed thai is related in the same way thai the...
The 3d ->2p;(j = 3/2,;1/2)emission lines in the 3d transition metals ^21Sc through ^27Ni have been studied using a theoretical model based on autoionization and characteristic decay events following electron impact ionization of a core electron in solids. The theory primarily hinges on th...
Description of dioxygen bound end-on to transition metals. Commentstheory, structureNo abstract is available for this article.doi:10.1002/chin.197932002DragoRussell S.WILEY‐VCH Verlag GmbHChemischer Informationsdienst
These difficulties are compounded when transition metal atoms are involved because of the large number of valence electrons, the importance of electron correlation, spin polarization effects, etc. Taken together these impose severe computational restrictions for the treatment of these many-electron systems...
The choice of the potential is inspired by previ- ous work on surface states of clean metals28. We recently used it for the description of image-potential states in graphene/metal systems29. Unlike other, more adsorbate-specific model potentials that have been used to describe interfacial ...
Soft Core Description of the Structure of Liquid 3D Transition Metals We present the results of analysis of the observed structure factors S(k) of liquid 3d transition metals near melting. The available experimental data on t... A Meyer,M Silbert,WH Young - 《Zeitschrift Für Physikalische Che...
X-ray diffraction and Mssbauer spectroscopy were used to study the mechanical alloying of the Fe-Pb system, which is immiscible under equilibrium condition... GA Dorofeev,EP Elsukov - 《Physics of Metals & Metallography》 被引量: 6发表: 2007年 Influence of a superconducting transition on the ...
OPEN Machine learned force-fields for an Ab-initio quality description of metal-organic frameworks Sandro Wieser 1 and Egbert Zojer 1 ✉ Metal-organic frameworks (MOFs) are an incredibly diverse group of highly porous hybrid materials, which are interesting for a wide range of possible ...
metallic and covalent bonding and is thus applicable to transition metals and their alloys, such as TiAl.The most significant atomistic calculations have always been those the goal of which was to attain physical understanding of complex atomic level phenomena and their relation to macroscopic ...
Theory of spin-Peierls transition Spin-Peierls transition, where the lattice dimerizes due to its coupling to the spin system, is the result of particular quantum mechanical nature of quasi... Fukuyama,Hidetoshi - 《Synthetic Metals》 被引量: 34发表: 1987年 A quantum-geometrical description of ...