中北大学学报（自然科学版）2026，Vol.47Issue(2)：171-176,6.DOI:10.62756/jnuc.issn.1673-3193.2025.10.0016
4d族过渡元素掺杂对Mg2Sn(022)/Mg(0001)界面性质的影响
Effects of 4d Transition Group Elements on the Property of Mg2Sn(022)/Mg(0001)Interface
摘要
Abstract
As an important microstructure organization in materials,the interface has a crucial effect on the properties of alloys.In order to analyse the strengthening mechanism of the interface precipitated phase,it is of great significance to understand the stability of the interface composed with the alloy matrix and its pre-cipitated phase on a micro level.In order to improve the stability of Mg-Sn alloy,based on the first-principles calculation,4d transition group elements were doped into the Mg2Sn(022)/Mg(0001)interface model constructed by the magnesium matrix and its precipitates Mg2Sn to investigate the beneficial elements that could improve the bonding strength of the interface.The influence mechanism of doping 4d transition elements on the interface stability was analyzed based on the electron transfer and the bond length between the atoms of the interface,and the charge distribution of atoms.The results show that the adhesion energy of the interface is increased with 4d transition group elements doped.The stability of the Mg2Sn(022)/Mg(0001)interface is improved,and the interface with Ru elements doped possesses the highest stability.In addition,it is found that the larger the interface adhesion energy,the smaller the bond length and the more charge transferred between the atoms of the interface.Based on the differential charge density,it is also found that the charge distribution is directional around the Ru atoms at the interface doped.Some of the charge of Mg atoms is transferred to Ru atoms,and some are transferred to Sn atoms at the interface,and the shared charges are found at the interface,which enhances the interaction between atoms.关键词
第一性原理/过渡元素/界面/电子结构Key words
first-principle/transition group elements/interface/electronic structure分类
数理科学引用本文复制引用
张永梅,王福容,赵宇宏..4d族过渡元素掺杂对Mg2Sn(022)/Mg(0001)界面性质的影响[J].中北大学学报（自然科学版）,2026,47(2):171-176,6.基金项目
国家自然科学基金资助项目(52074246,52275390,52205429,52201146) （52074246,52275390,52205429,52201146）
国防基础科研项目(JCKY2020408B002) （JCKY2020408B002）
山西省重点研发计划项目(202102050201011,202202050201014) （202102050201011,202202050201014）
