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学者姓名：陈鸿玲
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Abstract ：
9 kinds of La/TiAl3 (001) surface configurations adsorbed by La on the preferred growth surface of TiAl3 (001) and stacking growth configuration of TiAl3 (001) surface before and after La vacancy adsorption were established based on D F T and first-principle method. On this basis, the adsorption energy, surface energy and state density of TiAl3 (001) surface configuration in the Al-5Ti-lB-0.6La master alloy before and after La addition were calculated comparatively. Meanwhile, the effects of La on the growth of the refined TiAl3 phase as well as the action method were explored. The results indicate that La can spontaneously undergo strong chemical surface adsorption on the nine adsorption sites of the TiAl3 (001) surface, where the surface energy of Al-TiAl3 (001) surface vacancies (V2) site after adsorbing La has the largest reduction, and the adsorption energy has the smallest reduction, with the most stable adsorption structure. The stacking growth of TiAl3 (001) after La adsorption on the surface vacancies(V2) site tends to an increase of surface energy and unstable, which retards the growth of TiAl3(001) surface, indicating that La strongly inhibits the growth of TiAl3 phase. The test reveals that after adding La to the Al-5Ti-lB master alloy, the average size of the refined TiAl3 phase is decreased from 26.47 to 1452 μm, with relatively uniform distribution, proving that La addition is beneficial to hinder the growth of TiAl3, which is consistent with the simulated ones. © 2023 Journal Office of Special Casting and Nonferrous Alloys. All rights reserved.
Keyword ：
Al-5Ti-lB-0.6La Al-5Ti-lB-0.6La First Principles First Principles Rare Earth La Rare Earth La Surface Adsorption Surface Adsorption TiAl3 (001) TiAl3 (001)
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| GB/T 7714 | Li, X. , Chen, H. , Song, L. et al. First-principle Calculation of La Adsorption on TiAl3 Surface in Al-5Ti-lB-06La [Al-5Ti-lB-06La中La吸附TiAl3表面的第一性原理计算] [J]. | Special Casting and Nonferrous Alloys , 2023 , 43 (1) : 56-61 . |
| MLA | Li, X. et al. "First-principle Calculation of La Adsorption on TiAl3 Surface in Al-5Ti-lB-06La [Al-5Ti-lB-06La中La吸附TiAl3表面的第一性原理计算]" . | Special Casting and Nonferrous Alloys 43 . 1 (2023) : 56-61 . |
| APA | Li, X. , Chen, H. , Song, L. , Fu, G. , Wang, H. . First-principle Calculation of La Adsorption on TiAl3 Surface in Al-5Ti-lB-06La [Al-5Ti-lB-06La中La吸附TiAl3表面的第一性原理计算] . | Special Casting and Nonferrous Alloys , 2023 , 43 (1) , 56-61 . |
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Abstract ：
采用基于密度泛函理论的第一性原理方法,建立了稀土La在TiAl3相择优生长面(001)吸附的9种La/TiAl3(001)表面模型和La空位吸附前后TiAl3(001)表面堆垛生长表面模型,以此为基础计算并对比了Al-5Ti-1B中间合金中加入La前后TiAl3(001)表面模型的吸附能、表面能和态密度等.同时计算了La吸附前后TiAl3(001)堆垛生长后表面模型的表面能,探讨了Al-5Ti-1B-0.6La中间合金中La对细化相TiAl3生长的影响和作用方式.结果表明,La在TiAl3(001)表面的9个吸附位置均能自主发生强化学表面吸附,其中Al-TiAl3(001)表面空位(V2)吸附La后表面能降低幅度最大,吸附能最小,吸附结构最稳定;TiAl3(001)表面空位吸附(V2)La后堆垛生长是趋于单位面积内表面能增加,La吸附后的TiAl3(001)表面堆垛生长不稳定,减缓了TiAl3(001)面的生长速度,说明La对TiAl3相的生长有较强的抑制作用.试验表明,La加入Al-5Ti-1B中间合金后,细化相TiAl3的平均尺寸由26.47μm降低到14.52μm,TiAl3相分布较均匀,说明La的加入有利于抑制TiAl3的长大,与模拟结果一致.
Keyword ：
Al-5Ti-1B-0.6La Al-5Ti-1B-0.6La TiAl3(001) TiAl3(001) 稀土La 稀土La 第一性原理 第一性原理 表面吸附 表面吸附
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| GB/T 7714 | 李薛松 , 陈鸿玲 , 宋莉莉 et al. Al-5Ti-1B-0.6La中La吸附TiAl3表面的第一性原理计算 [J]. | 特种铸造及有色合金 , 2023 , 43 (1) : 56-61 . |
| MLA | 李薛松 et al. "Al-5Ti-1B-0.6La中La吸附TiAl3表面的第一性原理计算" . | 特种铸造及有色合金 43 . 1 (2023) : 56-61 . |
| APA | 李薛松 , 陈鸿玲 , 宋莉莉 , 傅高升 , 王火生 . Al-5Ti-1B-0.6La中La吸附TiAl3表面的第一性原理计算 . | 特种铸造及有色合金 , 2023 , 43 (1) , 56-61 . |
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Abstract ：
The segregation behavior, the stability and strengthening energy, and the electronic structure of Ce at the TiAl3/alpha-Al interface was studied by first-principles method to understand the mechanism of the action of Ce on the second phase TiAl3 in Al-Ti-B-Ce refiner. The results show that Ce can spontaneously segregate at the nucleation interface of TiAl3 and Al to improve the stability of TiAl3/alpha-Al interface, and the stability of Ce central site of TiAl3(001) (Al)/Al (001) interface(0A0H) is the strongest. As for 0A0H interface, Ce has little effect on the electronic structure of Al (001) side of TiAl3/alpha-Al interface which limits its direct refinement effect on alpha-Al, while there is a strong bonding force to Al atoms on the TiAl3(001) side to reduce the surface energy of TiAl3, change the selective growth orientation of TiAl3, and provide more nucleation substrate to promote alpha-Al nucleation on the TiAl3 surface.
Keyword ：
Al-Ti-B-Ce refiner Al-Ti-B-Ce refiner first-principles first-principles heterogeneous nucleation heterogeneous nucleation segregation of Ce segregation of Ce TiAl(3 )a-Al interface TiAl(3 )a-Al interface
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| GB/T 7714 | Song, Lili , Fu, Gaosheng , Li, Longze et al. Effect of Ce in Al-Ti-B-Ce Refiner on TiAl3/a-Al Heterogeneous Nucleation Interface by First-Principles Study [J]. | JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE , 2023 , 32 (19) : 8585-8592 . |
| MLA | Song, Lili et al. "Effect of Ce in Al-Ti-B-Ce Refiner on TiAl3/a-Al Heterogeneous Nucleation Interface by First-Principles Study" . | JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE 32 . 19 (2023) : 8585-8592 . |
| APA | Song, Lili , Fu, Gaosheng , Li, Longze , Chen, Hongling , Wang, Huosheng . Effect of Ce in Al-Ti-B-Ce Refiner on TiAl3/a-Al Heterogeneous Nucleation Interface by First-Principles Study . | JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE , 2023 , 32 (19) , 8585-8592 . |
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First-principles calculations based on density-functional theory (DFT) are used to investigate the effect of H on the elastic properties of Al2Cu in this study. Calculations of elastic properties revealed that H changes the mechanical properties of Al2Cu especially in ductile and brittle characteristics, and H atomic concentration may leads to hydrogen softening and hardening, which is expected to change the properties of Al2Cu by hydrogen treatment.
Keyword ：
Al2Cu Al2Cu Elastic properties Elastic properties First-principles study First-principles study H H
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| GB/T 7714 | Song, Lili , Fu, Gaosheng , Chen, Hongling et al. First-principles study of the effect of H on elastic properties of Al2Cu [J]. | MATERIALS LETTERS , 2022 , 308 . |
| MLA | Song, Lili et al. "First-principles study of the effect of H on elastic properties of Al2Cu" . | MATERIALS LETTERS 308 (2022) . |
| APA | Song, Lili , Fu, Gaosheng , Chen, Hongling , Su, Yanqing . First-principles study of the effect of H on elastic properties of Al2Cu . | MATERIALS LETTERS , 2022 , 308 . |
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采用分子动力学模拟方法研究了铝熔体中Al2O3与Fe和Mn的相互作用关系,从均方位移、径向分布函数、配位数等方面分析了Al2O3对铝熔体中Fe和Mn扩散行为的影响.模拟结果表明:铝熔体中的Al2O3阻碍了Fe和Mn在熔体中的扩散并促使Fe和Mn在其表面偏聚,在模拟条件下,Al2O3含量越高,Fe和Mn的偏聚现象越明显,富Fe相越容易形成,Mn的变质作用被削弱,反之亦然.试验结果表明:ZL108合金中的Al2O3可作为异质基底促进富Fe相的形核和生长.经高效熔剂净化处理后,合金中的Al2O3含量降幅(除杂率)达70.54％,与未处理相比,富Fe相形貌由粗大板片状转变为细小鱼骨状,较弥散地分布在晶界处,名义尺寸由43.2 μm 降低到14.7 μm,富Fe相数量有明显减少、含量(面积百分数)由未处理时的6.84％降低到2.61％,说明Al2O3含量越低,富Fe相越不容易形成,与模拟结果相吻合.
Keyword ：
Al2O3 Al2O3 分子动力学模拟 分子动力学模拟 富Fe相 富Fe相 铝熔体 铝熔体
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| GB/T 7714 | 王博雯 , 傅高升 , 陈鸿玲 et al. 铝熔体中Al2O3与Fe和Mn相互作用的分子动力学模拟与实验验证 [J]. | 铸造 , 2022 , 71 (10) : 1229-1234 . |
| MLA | 王博雯 et al. "铝熔体中Al2O3与Fe和Mn相互作用的分子动力学模拟与实验验证" . | 铸造 71 . 10 (2022) : 1229-1234 . |
| APA | 王博雯 , 傅高升 , 陈鸿玲 , 宋莉莉 , 王火生 . 铝熔体中Al2O3与Fe和Mn相互作用的分子动力学模拟与实验验证 . | 铸造 , 2022 , 71 (10) , 1229-1234 . |
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采用分子动力学模拟技术对铝熔体中熔剂与铝熔体及氧化铝的润湿行为进行研究,验证了等摩尔比(NaCl+KCl)(85％)+Na3AlF6(7.8％)+AlF3(5.7％)+CaF2(1.5％)熔剂为最优排杂熔剂组成,并通过A356铝屑在熔化过程的聚集情况做进一步验证.结果表明,该熔剂与Al2O3的润湿性较好,与铝熔体的润湿性较差,且熔解氧化膜的能力较强,有利于排杂.
Keyword ：
分子动力学模拟 分子动力学模拟 熔剂 熔剂 铝熔体 铝熔体
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| GB/T 7714 | 孙泽棠 , 傅高升 , 王火生 et al. 熔剂与铝熔体润湿行为的分子动力学模拟 [J]. | 特种铸造及有色合金 , 2022 , 42 (10) : 1236-1241 . |
| MLA | 孙泽棠 et al. "熔剂与铝熔体润湿行为的分子动力学模拟" . | 特种铸造及有色合金 42 . 10 (2022) : 1236-1241 . |
| APA | 孙泽棠 , 傅高升 , 王火生 , 陈鸿玲 , 宋莉莉 . 熔剂与铝熔体润湿行为的分子动力学模拟 . | 特种铸造及有色合金 , 2022 , 42 (10) , 1236-1241 . |
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基于密度泛函理论的第一性原理计算方法,对Al-Ce二元金属间化合物的稳定晶体结构、形成焓、结合能、弹性性能、态密度进行了计算和分析.形成焓和结合能的计算结果表明,Al2 Ce-Fd3m具有最好的化合物形成能力,而AlCe3-P21/m具有最好的结构稳定性.同时弹性性能的计算结果表明,只有Alu Ce3-Immm、Al2 Ce-Fd3m、Al4 Ce-I4/mmm和AlCe3-P21/m这4种化合物能稳定存在,且Al11 Ce3-Immm、Al2 Ce-Fd3m结构抵抗体积变形和剪切变形的能力较强、刚度较Al4 Ce-I4/mmm、AlCe3-P21/m大.Al4 Ce-I4/mmm、Al2 Ce-Fd3m为塑性材料,Al11 Ce3-Immm、AlCe3-P21/m为脆性材料.态密度结果分析表明,具有稳定结构的4种化合物的价键相似,均表现出一定的金属性,且Al4 Ce-I4/mmm化合物的共价性最强,AlCe3-P21/m的共价性最弱.
Keyword ：
Al-Ce合金 Al-Ce合金 弹性性能 弹性性能 第一性原理 第一性原理 结构稳定性 结构稳定性 金属间化合物 金属间化合物
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| GB/T 7714 | 徐珂浩 , 傅高升 , 宋莉莉 et al. Al-Ce二元金属间化合物的第一性原理研究 [J]. | 特种铸造及有色合金 , 2022 , 42 (1) : 40-45 . |
| MLA | 徐珂浩 et al. "Al-Ce二元金属间化合物的第一性原理研究" . | 特种铸造及有色合金 42 . 1 (2022) : 40-45 . |
| APA | 徐珂浩 , 傅高升 , 宋莉莉 , 陈鸿玲 , 王火生 . Al-Ce二元金属间化合物的第一性原理研究 . | 特种铸造及有色合金 , 2022 , 42 (1) , 40-45 . |
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采用基于密度泛函理论的第一性原理平面波赝势方法,从原子尺度对La和Ce掺杂α-Al的几何结构、弹性性质和态密度进行计算分析,为铸造A1-RE系合金的开发提供理论依据.几何结构分析表明,La和Ce掺杂改变了α-A1的结构参数,Al-Ce固溶体的结合能比Al-La固溶体低,即Al-Ce固溶体的结构稳定性较高;弹性性质分析表明,La和Ce掺杂降低了α-Al的弹性模量,削弱了α-Al的抗变形能力,使体系的对称性下降,从而表现出一定的各向异性,这种变化以La掺杂α-Al较为明显;态密度分析表明,La和Ce掺杂所形成的固溶体在费米能级处的态密度不为0,掺杂会引发费米能级附近区域态密度增加,使体系表现出一定的金属性质,从而引起体系强度、硬度降低,塑性、韧性提高.
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| GB/T 7714 | 许乾 , 傅高升 , 宋莉莉 et al. La和Ce掺杂对α-Al结构和弹性性质影响的第一性原理研究 [J]. | 铸造 , 2021 , 70 (8) : 939-944 . |
| MLA | 许乾 et al. "La和Ce掺杂对α-Al结构和弹性性质影响的第一性原理研究" . | 铸造 70 . 8 (2021) : 939-944 . |
| APA | 许乾 , 傅高升 , 宋莉莉 , 陈鸿玲 , 王火生 . La和Ce掺杂对α-Al结构和弹性性质影响的第一性原理研究 . | 铸造 , 2021 , 70 (8) , 939-944 . |
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Texture characteristics of compressed 1235 Al-alloy treated by different purification methods are studied by electron backscattered diffraction. The effects of oxide inclusions on texture components of material are studied as well. The main textures in hot-compressed 1235 Al-alloy are Cube texture, R texture, Gross texture, Brass texture, and Rotated cube texture. The lower the content of oxide inclusions in the material, the smaller the total relative ratio of textures. The total relative ratio of textures goes to the smallest by 1.8 % in high-efficient purified 1235 Al-alloy by oxide inclusion content of 0.051 %. The purification results have obvious effects on types and percentage of texture in the deformed alloy. With the decreasing content of oxide inclusion, the ratio of deformation texture decreases and recrystallization texture increases. Brass texture is gradually replaced by Goss texture in the deformation textures. R texture is the main texture in recrystallization textures. Therefore, reducing the content of oxide inclusions is effective for improving the hot deformation properties of 1235 Al-alloy. © 2021 Trans Tech Publications Ltd, Switzerland.
Keyword ：
Aluminum alloys Aluminum alloys Aluminum oxide Aluminum oxide Brass Brass Deformation Deformation Purification Purification Recrystallization (metallurgy) Recrystallization (metallurgy) Textures Textures
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| GB/T 7714 | Yan, Wenduan , Fu, Gaosheng , Lai, Wanqing et al. Effects of oxide inclusions on texture of 1235 al-alloy after deformation [C] . 2021 : 53-59 . |
| MLA | Yan, Wenduan et al. "Effects of oxide inclusions on texture of 1235 al-alloy after deformation" . (2021) : 53-59 . |
| APA | Yan, Wenduan , Fu, Gaosheng , Lai, Wanqing , Chen, Hongling , Li, Yan , Xiao, Long et al. Effects of oxide inclusions on texture of 1235 al-alloy after deformation . (2021) : 53-59 . |
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An effective way of integrating purification and modification is used for casting the A356 Al alloy. Self-generated inclusion-eliminating flux exhibits excellent purification in the alloy with an inclusion-removal rate of 74 %. The grains of eutectic silicon are fine or vermicular, and diffusely distributed in the A356 Al alloy at a 0.012 w/% Sr addition. The mechanical properties of the alloy are significantly improved, including a tensile strength of 208.5 MPa and an elongation of 17.5 %. As the Sr addition is increased, the comprehensive properties of the material are not improved. The Sr addition can be reduced to a certain degree during the modification of the melt after high purification. The addition of 0.012 w/% Sr is most preferable in the alloy.
Keyword ：
A356 Al alloy A356 Al alloy eutectic silicon eutectic silicon modification modification purification purification Sr content Sr content
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| GB/T 7714 | Yan, Wenduan , Fu, Gaosheng , Xu, Yanhua et al. EFFECT OF Sr ADDITION ON THE MICROSTRUCTURE AND PROPERTIES OF THE A356 Al ALLOY [J]. | MATERIALI IN TEHNOLOGIJE , 2021 , 55 (3) : 443-448 . |
| MLA | Yan, Wenduan et al. "EFFECT OF Sr ADDITION ON THE MICROSTRUCTURE AND PROPERTIES OF THE A356 Al ALLOY" . | MATERIALI IN TEHNOLOGIJE 55 . 3 (2021) : 443-448 . |
| APA | Yan, Wenduan , Fu, Gaosheng , Xu, Yanhua , Lai, Wanqing , Chen, Hongling . EFFECT OF Sr ADDITION ON THE MICROSTRUCTURE AND PROPERTIES OF THE A356 Al ALLOY . | MATERIALI IN TEHNOLOGIJE , 2021 , 55 (3) , 443-448 . |
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