铸造技术2018，Vol.39Issue(6)：1359-1363,5.DOI:10.16410/j.issn1000-8365.2018.06.057
Mg2Ge合金表面性质的第一性原理计算
First Principles Calculations of the Surface Properties of Mg2Ge Alloy
摘要
Abstract
Mg-Ge alloy had good corrosion resistance and are closely related to their surface properties, but the specific mechanism was not clear.Therefore, based on electron density functional theory, the surface energy and electron affinity of (100), (110) and (111) surfaces of Mg2Ge alloy can be calculated.The results show that the most stable surface of Mg2Ge is (111), the surface atom is composed of magnesium, while the second layer atoms are composed of germanium atom, and the dissociative side of Mg2Ge (111) is consistent with the experiment.The electron affinity of different surface configurations can be very different, it indicates that the corrosion behavior of Mg2Ge should have strong anisotropy, such as corrosion potential.With ideal interface assumption, the Fermi level of Mg locates below the conductive band minimum of Mg2Ge, which will lead to Schottkey barrier prevents electronic from Mg matrix to Mg2Ge and improve the corrosion resistance of Mg2Ge alloy.关键词
Mg2Ge/第一性原理计算/表面能/电子亲合能/腐蚀Key words
Mg2Ge/first principles calculations/surface energy/electron affinity/corrosion分类
矿业与冶金引用本文复制引用
罗哲,朱虹,应韬,曾小勤..Mg2Ge合金表面性质的第一性原理计算[J].铸造技术,2018,39(6):1359-1363,5.基金项目
国家自然科学基金(51601111) （51601111）
中国博士后科学基金(2016M601590) （2016M601590）
