Site preference and mechanical properties of Cr23−xTxC6 and Fe21T2C6 (T = Mo, W) Original Research Article

The site preference, stability, crystal structure and mechanical properties of Cr23−xTxC6 and Fe21T2C6 (T = Mo, W) carbides have been investigated using inverted pair potentials. Among the four different kinds of metal sites in these compounds, the most preferential sites for Mo atoms or W atoms are 8c sites. The result of stability indicates that each of the Mo atoms and W atoms significantly increases the stability of Cr23C6 and Fe23C6. The stability of Fe21T2C6 is lower than that of Cr21T2C6 and the carbides containing W atoms are more stable than those containing Mo atoms. The calculated structural properties are in good agreement with experimental data. Furthermore, the mechanical properties have also been evaluated and the results indicate that Mo atoms or W atoms can improve the hardenability of the systems.