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First principles calculation of interfacial stability, electronic and mechanical properties of WC-304 cemented carbides.
- Source :
-
International Journal of Refractory Metals & Hard Materials . Dec2023, Vol. 117, pN.PAG-N.PAG. 1p. - Publication Year :
- 2023
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Abstract
- Based on first-principles Density functional theory (DFT), the binding work, interface energy, electronic structure and interface bonding mechanism of WC-304 stainless steel with Fe-Cr-Ni cemented carbides were calculated. The results show that the interface between Fe (100) and WC (100) C-teminations has the lowest interface distance and the highest binding work when it is constructed with MT position. The subsitution of Fe atoms with Ni atoms results in a decrease in the interfacial distance, measured at 0.9412 Å, accompanied by a simultaneous increase the adhesion work to 9.3647 J/m2. The stability of the interface structure is significantly influenced by the bonding strength of Fe C bonds. Furthermore, the C Cr bond at the interface exhibits greater strength compared to the C W bond when the W atom is replaced by Cr atom. Therefore, the doping of Cr and Ni atoms in 304 stainless steel results in a more stable interface structure between WC and Fe. The results have important guiding significance for improving the interfacial strength and stability of WC-Fe cemented carbide. • The WC-304 cemented carbide is prepared using the vacuum sintering process. • The binding work, interface energy, eletronic structure and interface bonding mechanism of WC-304 cemented cerbides are calculated. • When replacing Ni atoms in Fe structure, the interface spacing and the adhesion work have undergone a change. • The reason of the formation of stable interface is analyzed. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 02634368
- Volume :
- 117
- Database :
- Academic Search Index
- Journal :
- International Journal of Refractory Metals & Hard Materials
- Publication Type :
- Academic Journal
- Accession number :
- 173281089
- Full Text :
- https://doi.org/10.1016/j.ijrmhm.2023.106407