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
Effect of Ce on TiB2 Interface Behavior in Al-Ti-B-Ce Master Alloy Analyzed by First-Principles
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。
稀土铈
TiB2界面
第一性原理
Al-Ti-B-Ce master alloy refiner
rare earth Ce
TiB2 interface
first-principle
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.
中图分类号 TB31 DOI 10.11973/jxgccl202310017
所属栏目 物理模拟与数值模拟
基金项目 福建省自然科学基金资助项目(2017J01156)
收稿日期 2022/3/8
修改稿日期 2023/7/20
网络出版日期
作者单位点击查看
备注李龙泽(1997-),男,福建宁德人,硕士研究生
引用该论文: LI Longze,FU Gaosheng,CHEN Hongling,SONG Lili,WANG Huosheng. Effect of Ce on TiB2 Interface Behavior in Al-Ti-B-Ce Master Alloy Analyzed by First-Principles[J]. Materials for mechancial engineering, 2023, 47(10): 104～110
李龙泽,傅高升,陈鸿玲,宋莉莉,王火生. 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[J]. 机械工程材料, 2023, 47(10): 104～110
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【5】陈鸿玲,傅高升,颜文煅.新型AlTiBRE中间合金细化剂的微观组织特征分析[J].福建工程学院学报,2007,5(1):15-19. CHEN H L,FU G S,YAN W D.Analysis of the microstructure character of a new type of AlTiBRE master alloy refiner[J].Journal of Fujian University of Technology,2007,5(1):15-19.
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【16】WANG M L.The investigation of dependences of mechanical and electronic properties of TiB2 on pressure using the first-principles method[J].Physica Scripta,2014,89(11):115702.
【17】姚强,邢辉,孟丽君,等.TiB2和TiB弹性性质的理论计算[J].中国有色金属学报,2007,17(8):1297-1301. YAO Q,XING H,MENG L J,et al.Theoretical calculation of elastic properties of TiB2 and TiB[J].The Chinese Journal of Nonferrous Metals,2007,17(8):1297-1301.
【18】PENG F,FU H Z,CHENG X L.First-principles calculations of thermodynamic properties of TiB2 at high pressure[J].Physica B:Condensed Matter,2007,400(1/2):83-87.
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【23】HOLEC D, DUMITRASCHKEWITZ P, VOLLATH D, et al. Surface energy of Au nanoparticles depending on their size and shape[J]. Nanomaterials, 2020, 10(3):484.
【24】SEYED-TALEBI S M, KAZEMINEZHAD I, BEHESHTIAN J. Theoretical prediction of silicene as a new candidate for the anode of lithium-ion batteries[J]. Physical Chemistry Chemical Physics, 2015, 17(44):29689-29696.
【25】MOMMA K,IZUMI F.VESTA 3 for three-dimensional visualization of crystal,volumetric and morphology data[J].Journal of Applied Crystallography,2011,44(6):1272-1276.
【26】陈煜,姚正军,张平则,等.铬、钼原子对FeAl/Fe3Al相界面结合能和电子结构的影响[J].机械工程材料,2016,40(5):96-100. CHEN Y,YAO Z J,ZHANG P Z,et al.Effect of Cr,Mo atoms on cohesive energy and electronic structure of FeAl/Fe3Al phase interfaces[J].Materials for Mechanical Engineering,2016,40(5):96-100.
【27】ZHANG W,SMITH J R,WANG X G,et al.Influence of sulfur on the adhesion of the nickel/alumina interface[J]. Physical Review B, 2013, 67(24):2455414.
【28】熊辉辉,刘昭,张恒华,等.合金元素对钢中NbC异质形核影响的第一性原理研究[J].物理学报,2017,66(16):168101. XIONG H H,LIU Z,ZHANG H H,et al.First-principles calculation of influence of alloying elements on NbC heterogeneous nucleation in steel[J].Acta Physica Sinica,2017,66(16):168101.
【29】杨世清,梁国星,吕明.镀镍界面吸附能与电子特性的第一性原理研究[J].热加工工艺,2021,50(2):27-30. YANG S Q,LIANG G X,LYU M.First-principle study on adsorption energy and electronic characteristics of Ni plating interface[J].Hot Working Technology,2021,50(2):27-30.
【30】GHOSH D C,BISWAS R,CHAKRABORTY T,et al.The wave mechanical evaluation of the absolute radii of atoms[J].Journal of Molecular Structure:THEOCHEM,2008,865(1/2/3):60-67.
【31】HAN Y F, DAI Y B, SHU D, et al. First-principles study of TiB2(0001) surfaces[J]. Journal of physics:Condensed Matter, 2006, 18(17):4197-4205.
【32】BECKE A D,EDGECOMBE K E.A simple measure of electron localization in atomic and molecular systems[J].The Journal of Chemical Physics,1990,92(9):5397-5403.
【33】TRIVEDI R,BANERJEE A,BANDYOPADHYAY D.Study of electronic structure,stabilities and electron localization behavior of AgPbn (n=1-14) nanoclusters:A first principal investigation[J].Physica E:Low-Dimensional Systems and Nanostructures,2021,131:114725.
【34】WANG J S,HORSFIELD A,SCHWINGENSCHLÖGL U,et al.Heterogeneous nucleation of solid Al from the melt by TiB2 and Al3Ti:Anab initiomolecular dynamics study[J].Physical Review B,2010,82(18):184203.
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