Dependence of the grain boundary energy on the alloy composition in the bcc iron–chromium alloy: A molecular dynamics study
Dependence of the grain boundary energy on the alloy composition in the bcc iron–chromium alloy: A molecular dynamics study
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DOI：
10.1016/j.commatsci.2008.07.013
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发表时间：
2009-02
影响因子：
3.3
通讯作者：
Y. Shibuta;S. Takamoto;Toshio Suzuki
中科院分区：
文献类型：
--
作者：
Y. Shibuta;S. Takamoto;Toshio Suzuki
采用经典分子动力学模拟方法研究了bcc铁铬合金中晶界能与成分比的关系。在不同的成分比下，研究了合金-合金界面和合金-铁界面的对称倾斜边界。在所有病例中，在（112）Σ3平面上观察到大的能量尖峰，在（221）Σ9平面上观察到小的能量尖峰。在合金-合金界面中，晶界能随铬含量的增加而降低。另一方面，合金-铁界面的晶界能与合金成分之间没有相关性。
Dependence of the grain boundary energy on the composition ratio in the bcc iron–chromium alloy was investigated by classical molecular dynamics simulation. Symmetric tilt boundaries with the alloy–alloy interface and alloy–iron interface were examined under various composition ratios. In all cases, large energy cusps were observed at the (112)Σ3 plane and small cusps were observed at the (221)Σ9 plane. In the case of the alloy–alloy interface, the grain boundary energies decreased with increasing proportion of chromium. On the other hand, no correlation was observed between the grain boundary energies and alloy composition in the case of the alloy–iron interface.