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Ni_n(n≤8)团簇的密度泛函研究(英文) 被引量:4
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作者 阎世英 江海 +1 位作者 杨自钦 朱正和 《原子与分子物理学报》 CAS CSCD 北大核心 2012年第2期281-290,共10页
用高斯程序的B3LYP交换相关函数和全电子基组DGDZVP、TZVP优化了Ni_n、Ni_n^+和Ni_n^-(n=2~8),得到了这些体系的基态几何构型、离化能、电子亲和能以及键能.结果表明:Ni_2,Ni_3,Ni_4,Ni_5和Ni_6团簇的基态分别是5,7,9,11和13重态.表明:... 用高斯程序的B3LYP交换相关函数和全电子基组DGDZVP、TZVP优化了Ni_n、Ni_n^+和Ni_n^-(n=2~8),得到了这些体系的基态几何构型、离化能、电子亲和能以及键能.结果表明:Ni_2,Ni_3,Ni_4,Ni_5和Ni_6团簇的基态分别是5,7,9,11和13重态.表明:Ni_2,Ni_3,Ni_4,Ni_5和Ni_6团簇中分别有4,6,8,10和12个平行自旋的电子,在每一个Ni_n团簇中非耦合的电子是最多,这些电子占据不同的轨道,导致每一个Ni_n团簇的能量最小,说明在这些Ni_n团簇中电子平行的效应大于电子耦合的效应,这显然与d电子的离域效应有关,这被称为自旋极化效应,符合宏特规则.Ni_n、Ni_n^+和Ni_n^-(n=2~8)体系的磁矩分别是Ni_n具有8μB(n=6~8),Ni_n^+具有9μB(n=6~8),Ni_n^-具有7μB(n=4~8). 展开更多
关键词 Nin 团簇 基态 自旋极化
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单壁碳纳米管储氢研究
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作者 阎世英 杨自钦 《原子与分子物理学报》 CAS CSCD 北大核心 2012年第6期941-947,共7页
利用Gaussian03程序计算出C-H键的键能是1.88 eV,键长是0.113 nm.已知H-H键能是4.748 eV,键长是0.074 nm.显然,H-H键能大于C-H键的键能,所以在常温常压下碳纳米管储氢时,以物理吸附H_2分子为主,化学形式的C-H键吸附为辅.另外,利用LJ势... 利用Gaussian03程序计算出C-H键的键能是1.88 eV,键长是0.113 nm.已知H-H键能是4.748 eV,键长是0.074 nm.显然,H-H键能大于C-H键的键能,所以在常温常压下碳纳米管储氢时,以物理吸附H_2分子为主,化学形式的C-H键吸附为辅.另外,利用LJ势能函数,计算了H_2分子在碳纳米管中C原子所成的六边形中心正上方、C原子正上方以及相邻两C原子中间正上方时H_2分子与碳纳米管之间的势能.得到无论H_2分子是被吸附到管内或管外,还是被吸附到中间区域或两端区域,都是H_2分子在C原子所成的六边形中心正上方时能量最低.当H_2分子被吸附到碳纳米管中间区域时,管内和管外的H_2分子距管壁的距离分别是0.320 nm和0.309 nm;而当H_2分子被吸附到碳纳米管两端区域时,这两个距离分别是0.324 nm和0.313 nm. 展开更多
关键词 碳纳米管 储氢 LJ势 碳氢键能
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Low-Temperature Baking Effect of the Radio-Frequency Nb_(3)Sn Thin Film Superconducting Cavity 被引量:1
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作者 杨自钦 皇世春 +17 位作者 何源 鲁向阳 郭浩 李春龙 牛小飞 熊平然 宋玉堃 吴安东 谢斌 游志明 初青伟 谭腾 潘峰 路明 罗迪迪 张军辉 张生虎 詹文龙 《Chinese Physics Letters》 SCIE CAS CSCD 2021年第9期43-47,共5页
The Nb_(3)Sn thin film cavity,having the potential to be operated at a higher temperature and higher gradient compared to the cavity made from bulk niobium,is one of the most promising key technologies for the nextgen... The Nb_(3)Sn thin film cavity,having the potential to be operated at a higher temperature and higher gradient compared to the cavity made from bulk niobium,is one of the most promising key technologies for the nextgeneration radio-frequency superconducting accelerators.In our work,several 1.3 GHz single-cell TESLA-shaped Nb_(3)Sn thin film cavities,coated by the vapor diffusion method,were tested at Peking University and Institute of Modern Physics,Chinese Academy of Sciences.It was observed that the performance of the Nb_(3)Sn thin film cavities in the tests without the slow cooling down procedure and the effective magnetic field shielding was significantly improved by using a low temperature baking at 100℃for 48 hours.Although the peak electric field of the cavity remained unchanged,the rapid drop of the unloaded Q value(Q0)with the increasing accelerating field(Q-slope)was effectively eliminated,resulting in an improvement of the Q0 in the intermediate field region by~8 times.Furthermore,under better test conditions with the shielded magnetic field less than 5 mG and the slow cooling down procedure in the temperature range of 25-15 K,the Q0 was still improved by about 20%.Our study shows that the low temperature baking can be an effective supplement to the effective post-treatment for the Nb_(3)Sn thin film cavity. 展开更多
关键词 CAVITY film unchanged
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高纯铌/无氧铜爆炸焊接复合板界面组织及性能研究 被引量:5
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作者 任军帅 宋健 +5 位作者 王若旭 苏艳妮 皇世春 杨自钦 郭学鹏 舒滢 《热加工工艺》 北大核心 2021年第9期45-48,53,共5页
为提升射频超导腔性能、降低工程成本,以高纯铌板和无氧铜板为原料,将爆炸焊接方式应用于超导层状复合材料领域,成功制备了新型高纯铌-无氧铜层状复合板,研究了Nb/Cu复合板的结合界面组织和力学性能。结果表明:Nb/Cu结合界面宏观上呈典... 为提升射频超导腔性能、降低工程成本,以高纯铌板和无氧铜板为原料,将爆炸焊接方式应用于超导层状复合材料领域,成功制备了新型高纯铌-无氧铜层状复合板,研究了Nb/Cu复合板的结合界面组织和力学性能。结果表明:Nb/Cu结合界面宏观上呈典型的波浪状结合状态,并形成了2~4μm的扩散层,实现了良好的冶金结合。Nb/Cu复合板的抗拉强度为190~210 MPa,伸长率为40%~50%;经弯曲变形后没有分层、开裂等,具有良好的抵抗分层能力;复合板显微硬度分布较为均匀,因加工硬化作用结合面处的硬度略高于基体。 展开更多
关键词 高纯铌/无氧铜 爆炸复合 界面组织 力学性能
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Development and Performance of the First Nb_(3)Sn Thin-Film Cavity via Bronze Process
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作者 路明 罗迪迪 +9 位作者 潘峰 李春龙 皇世春 杨自钦 吴安东 初青伟 朱同同 邬帅 谭腾 郭浩 《Chinese Physics Letters》 SCIE EI CAS CSCD 2022年第11期33-36,共4页
Low-temperature synthesis of Nb_(3)Sn thin-film cavity is of great significance in the field of superconducting radio frequency(SRF).The bronze process can grow only stable Nb_(3)Sn phase at 700℃,so it is considered ... Low-temperature synthesis of Nb_(3)Sn thin-film cavity is of great significance in the field of superconducting radio frequency(SRF).The bronze process can grow only stable Nb_(3)Sn phase at 700℃,so it is considered to be the most promising process for low-temperature synthesis of Nb3Sn thin-film cavity.We successfully fabricated the worldwide first Nb_(3)Sn thin-film cavity by bronze process.We technically solved the key problems of precursor preparation,characterized and analyzed the uniformity of the Nb_(3)Sn film,and tested the performance of the cutout samples and the whole cavity of the Nb_(3)Sn film.It is obtained that the Q0value of the cavity at 4.2 K is about 1.2×10^(9),which is greater than the performance of the bulk-niobium cavity under the same conditions.This result means that the preparation of Nb_(3)Sn by bronze process has the great potential to more practical copper-based Nb_(3)Sn thin-film cavity,which is expected to achieve a substantial improvement in the performance of SRF cavity and comprehensive engineering applications. 展开更多
关键词 Nb_(3)Sn CAVITY FILM
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Electromagnetic design and beam dynamics simulation of a new superconducting accelerating structure for extremely low β protons
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作者 杨自钦 鲁向阳 +4 位作者 赵继飞 全胜文 罗星 周奎 杨德宇 《Chinese Physics C》 SCIE CAS CSCD 2015年第10期110-114,共5页
For the application of high intensity continuous wave (CW) proton beam acceleration, a new superconducting accelerating structure for extremely low β protons working in TE210 mode has been proposed at Peking Univer... For the application of high intensity continuous wave (CW) proton beam acceleration, a new superconducting accelerating structure for extremely low β protons working in TE210 mode has been proposed at Peking University. The cavity consists of eight electrodes and eight accelerating gaps. The cavity's longitudinal length is 368.5 mm, and its transverse dimension is 416 mm. The RF frequency is 162.5 MHz, and the designed proton input energy is 200 keV. A peak field optimization has been performed for the lower surface field, The accelerating gaps are adjusted by phase sweeping based on KONUS beam dynamics. The first four gaps are operated at negative synchronous RF phase to provide longitudinal focusing. The subsequent gaps are 0° sections which can minimize the transverse defocusing effect. Solenoids are placed outside the cavity to provide transverse focusing. Numerical calculation shows that the transverse defocusing of the KONUS phase is about three times smaller than that of the conventional negative synchronous RF phase. The beam dynamics of a 10 mA CW proton beam is simulated by the TraceWin code. The simulation results show that the beam's transverse size is under effective control, while the increase in the longitudinal direction is slightly large. Both the TraceWin simulation and the numerical calculation show that the cavity has a relatively high effective accelerating gradient of 2.6 MV/m. On the whole, our results show that this new accelerating structure may be a possible candidate for superconducting operation at such a low energy range. 展开更多
关键词 SUPERCONDUCTING TE210 mode low energy KONUS beam dynamics
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A preliminary quadrupole asymmetry study of a β=0.12 superconducting single spoke cavity
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作者 杨自钦 鲁向阳 +3 位作者 杨柳 罗星 周奎 全胜文 《Chinese Physics C》 SCIE CAS CSCD 2014年第10期69-73,共5页
An Accelerator Driven System(ADS) has been launched in China for nuclear waste transmutation. For the application of high intensity proton beam acceleration, the quadrupole asymmetry effect needs to be carefully eva... An Accelerator Driven System(ADS) has been launched in China for nuclear waste transmutation. For the application of high intensity proton beam acceleration, the quadrupole asymmetry effect needs to be carefully evaluated for cavities. Single spoke cavities are the main accelerating structures in the low energy front-end. The single spoke cavity has small transverse electromagnetic field asymmetry, which may lead to transverse RF defocusing asymmetry and beam envelope asymmetry. A superconducting single spoke resonator(PKU-2 Spoke) of β=0.12 and f =325 MHz with a racetrack-shaped inner conductor has been designed at Peking university. The study of its RF field quadrupole asymmetry and its effect on transverse momentum change has been performed. The quadrupole asymmetry study has also been performed on a β=0.12 and f =325 MHz ring-shaped single spoke cavity. Our results show that the quadrupole asymmetry is very small for both the racetrack-shaped and the ring-shaped single spoke cavity. 展开更多
关键词 spoke cavity quadrupole asymmetry transverse momentum change
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