基于第一性原理分析铈对Al-Ti-B-Ce中间合金中TiB<sub>2</sub>界面行为的影响

李龙泽; 傅高升; 陈鸿玲; 宋莉莉; 王火生

doi:10.11973/jxgccl202310017

基于第一性原理分析铈对Al-Ti-B-Ce中间合金中TiB₂界面行为的影响

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

基金项目:

福建省自然科学基金资助项目(2017J01156)

详细信息

作者简介:
李龙泽(1997-),男,福建宁德人,硕士研究生

中图分类号: TB31
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- 收稿日期: 2022-03-07
- 修回日期: 2023-07-19
- 刊出日期: 2023-10-19

Effect of Ce on TiB₂ Interface Behavior in Al-Ti-B-Ce Master Alloy Analyzed by First-Principles

1. School of Mechanical Engineering and Automation, Fuzhou University, Fuzhou 350108, China;
2. College of Physics and Electronic Information Engineering, Minjiang University, Fuzhou 350108, China;
3. School of Materials Science and Engineering, Fuzhou University, Fuzhou 350108, China;
4. School of Materials Science and Engineering, Fujian University of Technology, Fuzhou 350108, China

摘要

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TiB₂(0001)//TiB₂(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TiB₂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TiB₂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TiB₂(0001)表面上具有较高的吸附能,可抑制TiB₂在此面的堆垛生长。
- Al-Ti-B-Ce中间合金细化剂 /
- 稀土铈 /
- TiB₂界面 /
- 第一性原理
Abstract: Eight kinds of high symmetry atomic stacking TiB₂(0001)//TiB₂(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 TiB₂(0001) surface were calculated. The effect of Ce on the TiB₂ 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 TiB₂. 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 TiB₂(0001) surface and could inhibit the stacking growth of TiB₂ on the surface.
- Al-Ti-B-Ce master alloy refiner /
- rare earth Ce /
- TiB₂ interface /
- first-principle

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参考文献(35)

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基于第一性原理分析铈对Al-Ti-B-Ce中间合金中TiB2界面行为的影响

作者简介: 李龙泽(1997-),男,福建宁德人,硕士研究生

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Effect of Ce on TiB2 Interface Behavior in Al-Ti-B-Ce Master Alloy Analyzed by First-Principles

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基于第一性原理分析铈对Al-Ti-B-Ce中间合金中TiB₂界面行为的影响

作者简介:
李龙泽(1997-),男,福建宁德人,硕士研究生

Effect of Ce on TiB₂ Interface Behavior in Al-Ti-B-Ce Master Alloy Analyzed by First-Principles