文章信息/Info

Title:

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

文章編號:

1674-3962(2024)03-0222-07

作者:

陳佳瑩; 熊小倩; 黃敬濤; 曲囡; 李明偉; 程源; 來忠紅; 劉勇; 朱景川

1. 哈爾濱工業(yè)大學材料科學與工程學院，黑龍江 哈爾濱 150001 2. 哈爾濱工業(yè)大學 特種環(huán)境復(fù)合材料技術(shù)國家級重點實驗室，黑龍江 哈爾濱 150001 3. 哈爾濱工業(yè)大學 分析測試與計算中心，黑龍江 哈爾濱 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

關(guān)鍵詞:

石墨烯/Ti基復(fù)合材料; 合金元素; 第一性原理; 界面結(jié)構(gòu); 電子性質(zhì)

Keywords:

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

分類號:

TB333

DOI:

10.7502/j.issn.1674-3962.202311022

文獻標志碼:

A

摘要:

石墨烯/Ti基復(fù)合材料因具有輕質(zhì)、高比強度和優(yōu)異的耐腐蝕性特性而成為極具競爭力的金屬基復(fù)合材料。然而，石墨烯作為一種優(yōu)秀的增強體，由于可與Ti發(fā)生劇烈的界面反應(yīng)，嚴重阻礙了石墨烯/Ti基復(fù)合材料的發(fā)展與應(yīng)用。使用第一性原理計算研究合金元素對石墨烯/Ti復(fù)合材料界面行為以及電子結(jié)構(gòu)的影響。選取9種合金元素（Ta， Mo， Sn， Pd， Si， Ni， Co， Mn和N）構(gòu)建Ti/石墨烯/Ti界面摻雜模型，計算界面偏聚能、電子態(tài)密度、布局分析以及差分電荷密度。研究發(fā)現(xiàn)，當摻雜的合金元素為Ta，Mo和Sn時，界面偏聚能力較弱。同時，分析電子性質(zhì)可以發(fā)現(xiàn)這9種合金元素均削弱了Ti原子與C原子之間的電荷轉(zhuǎn)移。為新型基體鈦合金設(shè)計和高性能石墨烯增強鈦基復(fù)合材料設(shè)計提供了新的途徑，為高性能石墨烯/Ti基復(fù)合材料的新型基體鈦合金設(shè)計提供了重要參考。

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�瞨einforced titanium matrix composites.