Structural, electronic and magnetic properties of η-carbides M3W3C (M = Ti, V, Cr, Mn, Fe, Co, Ni)
| Autor: | D.V. Suetin, N.I. Medvedeva |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
010302 applied physics
Materials science Precipitation (chemistry) Mechanical Engineering Metallurgy Enthalpy Metals and Alloys Thermodynamics 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Carbide Condensed Matter::Materials Science Ferromagnetism Transition metal Mechanics of Materials 0103 physical sciences Materials Chemistry 0210 nano-technology Ductility Ternary operation Elastic modulus |
| Zdroj: | Journal of Alloys and Compounds. 681:508-515 |
| ISSN: | 0925-8388 |
| DOI: | 10.1016/j.jallcom.2016.04.279 |
| Popis: | First-principles calculations have been performed to study the structural, electronic and magnetic properties of η-carbides M3W3C depending on the type of 3d transition metal (TM). The mechanical properties, such as elastic moduli, mechanical stability and ductility as well as formation enthalpy, were predicted and compared with those for binary MxCy carbides. We find that the bulk, shear and Young’s modules have parabolic dependences on 3d TM with their maximum values for Fe3W3C. As follows from the elastic constants and moduli, all η-carbides should be more ductile than typical binary carbides with strong covalent M-C bonds. We predict M3W3C to be stable and discuss their precipitation sequences in comparison with binary carbides MC, M3C, M6C, M7C3, M5C2 and M23C6. Depending on the 3d TM, the ternary M3W3C carbides demonstrate a variety of magnetic structures which may be nonmagnetic or may consist of ferromagnetic tetrahedra, which are coupled ferromagnetically or antiferromagnetically. |
| Databáze: | OpenAIRE |
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