基于第一性原理分析铈对Al-Ti-B-Ce中间合金中TiB_(2)界面行为的影响  

Effect of Ce on TiB_(2) Interface Behavior in Al-Ti-B-Ce Master Alloy Analyzed by First-Principles

作　　者：李龙泽 傅高升[1,2] 陈鸿玲 宋莉莉[3] 王火生[4] LI Longze;FU Gaosheng;CHEN Hongling;SONG Lili;WANG Huosheng(School of Mechanical Engineering and Automation,Fuzhou University,Fuzhou 350108,China;College of Physics and Electronic Information Engineering,Minjiang University,Fuzhou 350108,China;School of Materials Science and Engineering,Fuzhou University,Fuzhou 350108,China;School of Materials Science and Engineering,Fujian University of Technology,Fuzhou 350108,China)

机构地区：[1]福州大学机械工程及自动化学院,福州350108 [2]闽江学院物理与电子信息学院,福州350108 [3]福州大学材料科学与工程学院,福州350108 [4]福建工程学院材料科学与工程学院,福州350108

出　　处：《机械工程材料》2023年第10期104-110,共7页Materials For Mechanical Engineering

基　　金：福建省自然科学基金资助项目(2017J01156)。

摘　　要：采用基于密度泛函理论的第一性原理,通过筛选建立了以8种最主要的高对称性原子堆垛方式形成的TiB_(2)(0001)//TiB_(2)(0001)界面模型,计算了Al-Ti-B中间合金中掺杂稀土铈前后该界面的黏附功以及铈在界面处的偏聚焓和在(0001)面的吸附能,分析了铈对TiB_(2)界面行为的影响。结果表明:细化剂中掺杂铈后由2个以钛原子为终端的表面通过心位方式堆垛形成的界面和由以钛原子为终端的表面与以硼原子为终端的表面通过心位堆垛形成的界面的黏附功降低,有助于TiB_(2)弥散分布;铈在该界面处的偏聚焓为正值,无法自发偏聚到界面处,铈在TiB_(2)(0001)表面上具有较高的吸附能,可抑制TiB_(2)在此面的堆垛生长。Eight kinds of high symmetry atomic stacking TiB_2(0001)//TiB_2(0001) interface models were sifted and established by first-principles based on density-functional theory.The adhesion work of the interfaces before and after rare earth Ce doping in Al-Ti-B master alloy,and the segregation enthalpy of Ce at the interfaces and the adsorption energy on the TiB_2(0001) surface were calculated.The effect of Ce on the TiB_(2) interface behavior was analyzed.The results show that after Ce doping,the adhesion worked of the interface formed by center site stacking two surfaces with two titanium atoms as the terminal and the interface formed by stacking surfaces with titanium atoms as the terminal and with boron atoms as the terminal decreased to promot the dispersed distribution of TiB_2.The segregation enthalpy of Ce at the interfaces was positive,indicating that Ce could not spontaneously segregate to the interface.Ce had high adsorption energy on the TiB_2(0001) surface and could inhibit the stacking growth of TiB_(2) on the surface.

关 键 词：Al-Ti-B-Ce中间合金细化剂 稀土铈 TiB_(2)界面 第一性原理 

分 类 号：TB31[一般工业技术—材料科学与工程]