Phase stability and elasticity of C15 transition-metal intermetallic compounds

Tuning the phase transition in transition-metal-based magnetocaloric compounds

Permanent magnetism of intermetallic compounds between light and heavy transition-metal elements.

First-principle calculations are used to investigate the intrinsic magnetic properties of intermetallic alloys of the type XMn, where X is a 4d or 5d element and M is Fe or Co. Emphasis is on the hexagonal C14 Laves-phase 1:2 and 1:5 alloys, the latter crystallizing in the CaCu5 structure. These series are of interest in permanent magnetism from fundamental and practical viewpoints, respectivel...

Magnetic Properties of Cubic Laves Phase Transition-metal Compounds

Electronic structures of d-electrons in the cubic Laves phase transition-metal compounds are calculated in the tight-binding approximation. By making use of the calculated density-of-states curves, various magnetic properties of these compounds are calculated and compared with experiment. The magnetic properties of the intermetallic compounds with the C15-type Laves phase structure have so far ...

Phase Stability and Elasticity of TiAlN

We review results of recent combined theoretical and experimental studies of Ti1-xAlxN, an archetypical alloy system material for hard-coating applications. Theoretical simulations of lattice parameters, mixing enthalpies, and elastic properties are presented. Calculated phase diagrams at ambient pressure, as well as at pressure of 10 GPa, show a wide miscibility gap and broad region of composi...

S tructure stability maps for intermetallic AB compounds 5 * ́ ́

The structural stability of AB compounds (A5lanthanide, alkaline earth, transition element; B5dand/or p-block element) has been 5 modelled in terms of atomic properties and represented in the form of structure stability maps. The results on some 520 known binary and ternary known representatives show that the various structure types form rather well-defined stability domains in three-dimensiona...