A Molecular Dynamics Study of the Energy and Structure of the Symmetric Tilt Boundary of Iron
A Molecular Dynamics Study of the Energy and Structure of the Symmetric Tilt Boundary of Iron
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DOI：
10.2355/isijinternational.48.1582
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发表时间：
2008-01-01
影响因子：
1.8
通讯作者：
Suzuki, Toshio
中科院分区：
文献类型：
--
作者：
Shibuta, Yasushi;Takamoto, Shinya;Suzuki, Toshio
采用分子动力学模拟方法研究了体心立方和面心立方铁的对称倾斜晶界的能量和结构随温度的变化关系。在bcc（112）（110）Sigma 3和fcc（111）< 110 >Sigma 3晶界平面（其为孪晶边界）处观察到大能量尖点，而在bcc（111）Sigma 3平面处未观察< 110 >到大能量尖点，尽管它具有最低的Sigma值。在接近熔点的温度下，晶界能增加，但晶界平面有一个大的能量尖点。另一方面，新发现尽管如此高的温度，bcc（112）< 110 >σ 3和fcc（111）< 110 >σ 3处的晶界能没有增加。晶界能的增加是由于预熔化，这是一个本地化的晶界能附近的原子的无序。结果表明，晶界能受界面匹配的影响，而不是由西格玛值所描述的周期性。
The temperature dependences of the energy and structure of the symmetric tilt boundary of bcc and fcc iron were investigated by molecular dynamics simulation. A large energy cusp was observed at the bcc(112)(110)Sigma 3 and fcc(111)< 110 >Sigma 3 grain boundary plane, which is a twin boundary, whereas it was not observed at the bcc(111)< 110 >Sigma 3 plane in spite of it having the lowest Sigma-value. The grain boundary energy increased at the temperature close to the melting point except for the grain boundary planes that have a large energy cusp. On the other hand, it was newly founded that the grain boundary energies at the bcc(112)< 110 >Sigma 3 and fcc(111)< 110 >Sigma 3 did not increased despite such a high temperature. The increase in grain boundary energy was due to the premelting, which is a localized disorder of the atoms near the grain boundary energy. It was confirmed that the grain boundary energy is affected by the matching at the interface rather than the periodicity described by the Sigma-value.