Site preference and mechanical properties of Cr23−xTxC6 and Fe21T2C6 (T = Mo, W)
Site preference and mechanical properties of Cr23−xTxC6 and Fe21T2C6 (T = Mo, W)
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DOI：
10.1016/j.actamat.2006.03.059
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发表时间：
2006-10
期刊：
影响因子：
9.4
通讯作者：
Jia-ying Xie;Jiang Shen;N. Chen;S. Seetharaman
中科院分区：
文献类型：
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作者：
Jia-ying Xie;Jiang Shen;N. Chen;S. Seetharaman
采用反向对势研究了Cr23− xTxC6和Fe21T2C6（T=Mo，W）碳化物的位置选择性、稳定性、晶体结构和力学性能。在这些化合物中的四种不同的金属位置中，Mo原子或W原子的最优先位置是8c位置。稳定性的结果表明，Mo原子和W原子中的每一个都显著地增加了Cr23C6和Fe23C6的稳定性。Fe 21 T2 C6的稳定性低于Cr21 T2 C6，含W原子的碳化物比含Mo原子的碳化物更稳定。计算的结构性质与实验数据吻合良好。此外，还对力学性能进行了评价，结果表明，Mo原子或W原子可以改善系统的淬透性。
The site preference, stability, crystal structure and mechanical properties of Cr23−xTxC6and 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 Cr23C6and Fe23C6. The stability of Fe21T2C6is lower than that of Cr21T2C6and 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.