摘要
采用第一性原理计算研究了合金原子Cr、Mn在Fe(100)表面的反常偏聚现象。将偏聚能分解为力学能、化学能和主格原子移除能3个部分。结果表明:力学能对偏聚的贡献较小,偏聚能的反常趋势是化学能与主格原子移除能竞争的结果。
The anomalous segregation behavior of Cr and Mn on Fe（100） surface is studied with a first principle calculation method. The segregation energy of Cr or Mn atom is decomposed into three parts： the mechanical energy, the chemical energy and the host removal energy. The results show that the mechanical energy has less impact on the segregation, and the anomalous trend of segregation energy is due to the competition between the mechanical energy and the host removal energy.
出处
《金陵科技学院学报》
2016年第3期59-62,共4页
Journal of Jinling Institute of Technology
基金
金陵科技学院博士科研启动基金(jit-b-201616)
