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电子和原子理论计算在高碳合金钢合金设计中的应用 被引量:3
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作者 戴玉梅 马永庆 +2 位作者 张洋 王逊 刘艳侠 《金属热处理》 CAS CSCD 北大核心 2006年第z1期109-111,共3页
利用量子化学从头计算方法、密度泛函理论的超软赝势方法和半经验原子间相互作用对势相结合,计算出高碳合金钢DM8A钢与DM8钢马氏体晶胞的结合能信息。计算分析表明:(1)含有Si-C的偏聚结构或含有Ni-C的偏聚结构都具有比含C的偏聚结构强... 利用量子化学从头计算方法、密度泛函理论的超软赝势方法和半经验原子间相互作用对势相结合,计算出高碳合金钢DM8A钢与DM8钢马氏体晶胞的结合能信息。计算分析表明:(1)含有Si-C的偏聚结构或含有Ni-C的偏聚结构都具有比含C的偏聚结构强的结合能,因此Si、Ni能对高碳合金钢起到大的固溶强化的作用。而且,含Si-C的偏聚结构的晶胞结合能值比含Ni-C的偏聚结构的晶胞结合能值高,它们在合金中权重的大小,将直接影响基体马氏体的强度,影响合金的机械性能。(2)Si的原子量与其它合金元素相比质量小很多,因此合金中加入同样重量的合金元素时,Si-C偏聚结构单元的权重是很大的,总的结合能就大。将合金中的Si含量降低,同时加入少量Ni时,会降低整体的结合能值并加速了在低温回火时的组织转变进程。 展开更多
关键词 电子原子理论 马氏体结构 结合能 强度
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金属价的确定方法 被引量:3
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作者 李小波 张平 《材料导报》 EI CAS CSCD 北大核心 2010年第3期102-107,共6页
按照"键中取价"的思路,综述了金属中各种键价理论的本质和方法。Pauling金属价键理论从综合性能来定价,建立了共价电子与键长的关系式;Engel-Brewer金属价键理论从键合能来确定价态;Hume-Rothery电子浓度理论从化合物的结构... 按照"键中取价"的思路,综述了金属中各种键价理论的本质和方法。Pauling金属价键理论从综合性能来定价,建立了共价电子与键长的关系式;Engel-Brewer金属价键理论从键合能来确定价态;Hume-Rothery电子浓度理论从化合物的结构来定价;余瑞璜的固体与分子经验电子理论从键距差来定价电子结构;谢佑卿的单原子理论从"能"和"形"来定价电子结构。每种理论从不同方面阐述对金属价的理解。 展开更多
关键词 键价理论Pauling Engel—Brewer Hume-Rothery固体与分子经验电子理论原子理论
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Teleportation of an Unknown Atomic Entangled State Without Any Joint Bell-state Measurement via a Cluster State 被引量:1
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作者 CAO Zhuo-Liang LI Da-Chuang 《Communications in Theoretical Physics》 SCIE CAS CSCD 2008年第2期369-372,共4页
An experimentally feasible scheme for teleportation of an unknown two-atom entangled state is proposed. Our scheme uses a duster state as the quantum channel, where we do not need any joint Bell-state measurement. Mor... An experimentally feasible scheme for teleportation of an unknown two-atom entangled state is proposed. Our scheme uses a duster state as the quantum channel, where we do not need any joint Bell-state measurement. Moreover the successful probability and fidelity of teleportation can both reach 1.0. The current scheme can be realized within the current experimental technology. 展开更多
关键词 quantum teleportation joint Bell-state measurement cavity QED quantum controlled phase gate
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Double—Pulse Spectra and Closed—Orbits:Photodetachment of H^— in parallel Electric and Magnetic Fields 被引量:5
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作者 DUMeng-Li 《Communications in Theoretical Physics》 SCIE CAS CSCD 2003年第6期705-708,共4页
We derive a formula for double-pulse spectra from closed-orbit theory. We then calculate the double-pulse photodetachment spectra of H<SUP>?</SUP> in the presence of parallel electric and magnetic fields. ... We derive a formula for double-pulse spectra from closed-orbit theory. We then calculate the double-pulse photodetachment spectra of H<SUP>?</SUP> in the presence of parallel electric and magnetic fields. We analyze the spectra in terms of closed-orbits of the system. We suggest a method for the measurement of a phase associated with each closed-orbit. 展开更多
关键词 closed-orbit theory PHOTODETACHMENT Stark effect
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Manipulating Photoelectron Distributions for Rare Gas Atoms Ionized with Polarized Femtosecond Laser Pulses
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作者 李小刚 《Communications in Theoretical Physics》 SCIE CAS CSCD 2012年第6期1053-1058,共6页
Above-threshold ionizations of rare gas atoms excited by polarized femtosecond laser pulses are investigated.The photoelectron momentum spectra are obtained applying the strong-field approximation(SFA) theory.It is fo... Above-threshold ionizations of rare gas atoms excited by polarized femtosecond laser pulses are investigated.The photoelectron momentum spectra are obtained applying the strong-field approximation(SFA) theory.It is found that,distribution of the emitted photoelectrons varies with different polarizations of laser pulses.We have interpreted the relationship between the observed distribution and the laser polarization taking advantage of tunneling ionization theory and simple-man model.The polarization sensitivity indicates that one can easily manipulate the photoelectron distribution by controlling the polarization of the exciting pulse. 展开更多
关键词 above-threshold ionization femtosecond laser strong-field approximation
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Calculation of Excited States of He Atoms in a Strong Magnetic Field
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作者 赵力波 B.C.Saha 杜孟利 《Communications in Theoretical Physics》 SCIE CAS CSCD 2012年第6期1059-1065,共7页
A recently developed B-spline algorithm is extended and utilized to calculate excited states of He atoms in the presence of strong magnetic fields.Binding energies are presented for He in the five excited atomic state... A recently developed B-spline algorithm is extended and utilized to calculate excited states of He atoms in the presence of strong magnetic fields.Binding energies are presented for He in the five excited atomic states 210-+,110-,210-,11(-1)+,and 2 1(1) + with magnetic field strength ranging from 0.0001 to 10 a.u.The obtained energies are compared with available theoretical data,and found to be in good agreement.We investigate influence of magnetic fields on atomic structures of multielectron atoms,and illustrate that how electron probability density distributions change with increasing magnetic field strength.The current approach is directly applicable to simulations of discrete spectra for He atoms in the atmospheres of magnetized white dwarf stars. 展开更多
关键词 He atom magnetic field B-spline basis
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Positron-Electron Annihilation Process in(2,2)-Difluoropropane Molecule
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作者 刘洋 马晓光 朱英浩 《Communications in Theoretical Physics》 SCIE CAS CSCD 2016年第4期531-537,共7页
The positron-electron annihilation process in(2,2)-difluoropropane molecule and the corresponding gammaray spectra are studied by quantum chemistry method.The positrophilic electrons in(2,2)-difluoropropane molecule a... The positron-electron annihilation process in(2,2)-difluoropropane molecule and the corresponding gammaray spectra are studied by quantum chemistry method.The positrophilic electrons in(2,2)-difluoropropane molecule are found for the first time.The theoretical predictions show that the outermost 2s electrons of fluoride atoms play an important role in positron-electron annihilation process of(2,2)-difluoropropane.In the present scheme,the correlation coefficient between the theoretical gamma-ray spectra and the experiments can be 99%.The present study gives an alternative annihilation model for positron-electron pair in larger molecules. 展开更多
关键词 positron-electron annihilation (2 2)-difluoropropane gamma-ray spectra positrophilic electrons
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