Al、Zn、Mn、Zr、Ca对Mg合金电子结构影响的第一性原理研究

应用密度泛函理论研究了合金元素Al、Zn、Mn、Zr、Ca对α-Mg合金电子结构的影响。对合金元素添加后的结构进行了优化。在稳定结构的基础上,通过对不同合金元素的形成能、态密度、布居分布、差分电荷密度的分析,认为引起合金性能变化的原因是各合金元素的电负性和原子半径的大小不同所致,对比了合金元素对材料电子结构的影响,从理论上解释了Zr、Ca强烈的合金强化、细化作用。

Influence of α-Mg doped by Al、Zn、Mn、Zr、Ca by density function theory

The influence of Al、Zn、Mn、Zr、Ca doped to α-Mg was investigated by first principle method based on the density function theory.The structure after adding some alloy elements was optimized.The formation energy,electronic density of states,atomic populations and charge density distributions were calculated and analyzed.The results show that the influence doped by Zr and Ca is most important in Mg alloys.The atom radius and electro-negativity of element by doping were regarded as the reasons that the strength and reinforce of α-Mg grain were improved.