石墨烯/钛界面合金元素偏聚与界面反应抑制机理-中国材料进展

文章信息/Info

Title:: Graphene/Ti Interface Alloy Elements Aggregation and Interfacial Reaction Inhibition Mechanism

作者:: 陈佳莹; 熊小倩; 黄敬涛; 曲囡; 李明伟; 程源; 来忠红; 刘勇; 朱景川; 1. 哈尔滨工业大学材料科学与工程学院，黑龙江哈尔滨 150001 2. 哈尔滨工业大学特种环境复合材料技术国家级重点实验室，黑龙江哈尔滨 150001 3. 哈尔滨工业大学分析测试与计算中心，黑龙江哈尔滨 150001

Author(s):: CHEN Jiaying; XIONG Xiaoqian; HUANG Jingtao; QU Nan; LI Mingwei; CHENG Yuan; LAI Zhonghong; LIU Yong; ZHU Jingchuan; 1. School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China 2. National Key Laboratory of Science and Technology on Advanced Composites in Special Environments, Harbin Institute of Technology, Harbin 150001, China 3. Center for Analysis, Measurement and Computing, Harbin Institute of Technology, Harbin 150001, China

Keywords:: graphene/Ti composites; alloying elements; first-principle calculations; interfacial structure; electronic properties

摘要:: 石墨烯/Ti基复合材料因具有轻质、高比强度和优异的耐腐蚀性特性而成为极具竞争力的金属基复合材料。然而，石墨烯作为一种优秀的增强体，由于可与Ti发生剧烈的界面反应，严重阻碍了石墨烯/Ti基复合材料的发展与应用。使用第一性原理计算研究合金元素对石墨烯/Ti复合材料界面行为以及电子结构的影响。选取9种合金元素（Ta， Mo， Sn， Pd， Si， Ni， Co， Mn和N）构建Ti/石墨烯/Ti界面掺杂模型，计算界面偏聚能、电子态密度、布局分析以及差分电荷密度。研究发现，当掺杂的合金元素为Ta，Mo和Sn时，界面偏聚能力较弱。同时，分析电子性质可以发现这9种合金元素均削弱了Ti原子与C原子之间的电荷转移。为新型基体钛合金设计和高性能石墨烯增强钛基复合材料设计提供了新的途径，为高性能石墨烯/Ti基复合材料的新型基体钛合金设计提供了重要参考。

Abstract:: Graphene/Ti composites are highly competitive metal matrix materials due to their lightweight, high specific strength and excellent corrosion resistance.However, the development and application of graphene/Ti matrix composites have been seriously hindered by the violent interfacial reaction between graphene and titanium. This paper investigates the effects of alloying elements on the interfacial behavior and electronic structure of graphene/Ti composites using first-principle calculations. A doping model for the Ti/graphene/Ti interface is constructed using 9 alloying elements (Ta, Mo, Sn, Pd, Si, Ni, Co, Mn and N), and various parameters such as interfacial bias energies, electronic density of states, layout analysis, and differential charge densities are calculated. The results indicate that the interfacial bias ability is weak when the doped alloying elements are Ta, Mo and Sn. Meanwhile, the analysis of electronic properties reveals that all 9 alloying elements weaken the charge transfer between Ti and C atoms. Through in-depth research, we provide new ways for the design of new matrix titanium alloys and the design of high-performance graphene-reinforced titanium matrix composites. This study provides an important reference for the design of new matrix titanium alloys for high-performance graphenereinforced titanium matrix composites.