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The abnormal lattice contraction of plutonium hydrides studied by first-principles calculations

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Chinese physics B 2013年第3期22卷 426-430页

作者：敖冰云史鹏郭咏高涛 Science and Technololgy on Surface physics and Chemistry Laboratory institute of atomic and{2. {3. Sichuan University

Pu can be loaded with H forming complicated continuous solid solutions and compounds,and causing remarkable electronic and structural *** potential linearized augmented plane wave methods combined with Hubbard parameter U and the spin-orbit effects are employed to investigate the electronic and structural properties of stoichiometric and non-stoichiometric face-centered cubic Pu hydrides（PuHx,x=2.2.2.,2.5,2.75,3..The decreasing trend with increasing x of the calculated lattice parameters is in reasonable agreement with the experimental findings.A comparative analysis of the electronic-structure results for a series of PuH x compositions reveals that the lattice contraction results from the associated effects of the enhanced chemical bonding and the size effects involving the interstitial *** find that the size effects are the driving force for the abnormal lattice contraction.

关键词： plutonium density functional theory strongly correlated electron system crystal structure

EQUATION OF STATE CALCULATIONS FOR HOT, DENSE MATTER AT ARBITRARY DENSITIES AND TEMPERATURES

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Acta Mechanica Sinica 1989年第4期5卷 361-368页

作者： Li Zhaoning Pan Shoufu institute of atomic and{2. {3., Jilin university institute of atomic and{2. {3. Jilin University Jilin China

Within the approximations of spherical lattice cell, central-field, and relativistic Fermi statis- tics, an algorithm with average atom model is presented to calculate the electronic energy levels and equation of state for hot and dense matter at arbitrary densities and temperatures. Choosing Zink's analytical potential as initial potential, we have solved the Dirac-Slater equation which satisfies the Weigner-Seitz boundary condition. The electronic energy bands are not taken into account. Tak- ing energy level degeneracy as a continuous function of density, we have considered the pressure ionization effects for highly dense matter. Results for ^(13.Al atom are shown.

关键词： average atom model equation of state Dirac-Slater equation pressure ionization effect.

Electronic structure and magnetism of R（Fe,Si）12.（R=Y,Nd）

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Science China(physics,Mechanics & Astronomy) 2006年第2期Mechanics & Astronomy) .卷 195-202页

作者： SUN Guang’ai1, CHEN Bo1, DU Honglin2. FAN Zhijian1, GAO Tao3.& QI Xinhua3.. {2. of Nuclear physics and Chemistry, China Academy of Engineering physics, Mianyang 62.900, China 2. Department of physics, Peking university, Beijing 100871, China 3. institute of atomic and molecular physics, sichuan university, chengdu 610065, China

The newly developed full-potential linearized augmented plane wave (LAPW) and local orbitals (lo) based on standard APW methods are briefly introduced, and the structure and magnetic properties of R(Fe, Si)12.compounds (R = Y, Nd) are calculated using the method. The distribution of Si at different sites is analyzed based on total energy of one crystal unit with structure having been optimized. The characters of magnetic mo-ments, total density of states (TDOS) and partial density of states (PDOS) for different crystal sites Si occupies are obtained and analyzed. The results show that the total mag-netic moments of RFe10Si2.(R = Y, Nd) are larger than those of RFe10M2.(M = Ti, V, Cr, Mn, Mo and W) and the hybridization mechanism is seen as follows. Si(8j) reduce the mag-netic moments of Fe at three sites, however, Si(8f) mainly reduce the magnetic moments of Fe(8i) and Fe(8j) atoms. The Curie temperature is markedly enhanced by the introduc-tion of Si atoms according to spin fluctuation of DOS at Fermi level.

关键词： (L)APW+lo method R(Fe Si)12.R = Y Nd) magnetic moment Density of state.

Beam Propagation Factor and Generation of Cosh-squared-Gaussian Beams

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Chinese Journal of Lasers 2001年第6期10卷 47-50页

作者： ZHU Kaicheng 1,2.3.TANG Huiqin 2.4 ZHU Zhenhe 1 ( 1institute for Applied {2. and {2. {3., sichuan university, chengdu 610065, China 2.epartment of Applied {3. and Heat Engineering, Central South university, Cha 四川大学原子分子应用所四川成都 610065 中南大学应用物理与热能工程系湖南长沙 410083

A new light beam termed as a cosh-squared-Gaussian beam (ChSGB) which may be one of solutions of the paraxial wave equation for propagation in complex optical systems has been introduced. Their beam propagation factor... 详细信息

关键词： Hermite-sinusoidal-Gaussian beam beam propagation factor flattened beam

The anharmonic effect study of coupled Morse oscillators for the unimolecular reaction

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Science China Chemistry 2008年第12期51卷 1146-1152页

作者： YAO Li1,2.& LIN Sheng-Hsien2.3. Department of physics, Dalian Maritime {2., Dalian 11602., China 2.3} of {3. and molecular Sciences, Academia Sinica, Taipei 10764, China 3.Department of Applied Chemistry and {2. of molecular Sciences, Chiao-Tung {2., Hsinchu 3.051, Taiwan, China Department of physics Dalian Maritime University Dalian China institute of atomic and{2. Sciences Academia Sinica Taipei China Department of Applied Chemistry and institute of molecular Sciences Chiao-Tung University Hsinchu Taiwan China

The importance of anharmonic effect in dissociation of molecular systems especially clusters has been noted. In this paper, we shall study the effect of coupled anharmonic oscillator of the standard bilinear form (SBF) Morse oscillator (MO) potential on unimolecular reaction. We shall use the systematic theoretical approach, YL method, proposed by Yao and Lin (YAO L, et. al. J Phys Chem A, 2.07, 111(2.): 672.-672.), which can evaluate anharmonic effects on the rate constants based on the transition state theory. In treating the anharmonic effect with the Morse oscillator potential on unimolecular reactions under collision-free conditions by using the RRKM (Rice-Ramsperger-Kassel-Marcus) theory, the in-verse Laplace transformation of the partition functions was used to obtain the total amount of state and density of state by using the first-order and the second-order approximations of the saddle-point method. To demonstrate the anharmonic effect of the SBF Morse model, we choose some model systems and a real reaction as examples.

关键词： anharmonic effect standard bilinear form Morse oscillator rate constant RRKM theory

Study of high pressure sintering behavior of CBN composites starting with CBN-Al mixtures

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金刚石与磨料磨具工程 2008年第S1期28卷 176-180,190页

作者： Li Yongjun Li Sicheng Lv Ran Qin Jiaqian Zhang Jian Wang Jianghua Wang Fulong Kou Zili He Duanwei (institute of atomic and{2. {3.,sichuan university,chengdu 610065,China)

Cubic boron nitride(CBN) composites starting with CBN-Al mixtures were sintered on WC-16 wt%Co substrate under static high pressure of 5.0 GPa at temperatures of 800 to 1 400℃for 3. *** hardness of the sintered samples increased with increasing CBN content and the highest hardness of 3..7 GPa was achieved for the CBN-5 wt%Al specimens sintered at 1 400℃.The reactions between CBN and Al started to occur at about 900℃and the reaction products strongly depended on the Al content,sintering temperature and Co diffused from the substrates according to the x-ray diffraction(XRD) *** CBN composite sintered at 1 2.0℃from a CBN-15 wt%Al mixture showed the best cutting performance.

关键词： cubic boron nitride high pressure and high temperature sintering

THE MACQM CALCULATION OF THE TOTAL ENERGY CURVE OF THE BODY-CENTERED CUBIC STRUCTURE OF THE H9~- CLUSTER

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原子与分子物理学报 1997年第4期 60-63页

作者： Gou Qingquan Zhang Jianping Li Ping Institude of atomic and molecular Science at High Temperature and High Pressure{2. Union {3., chengdu 610065 China

ＴＨＥＭＡＣＱＭＣＡＬＣＵＬＡＴＩＯＮＯＦＴＨＥＴＯＴＡＬＥＮＥＲＧＹＣＵＲＶＥＯＦＴＨＥＢＯＤＹ－ＣＥＮＴＥＲＥＤＣＵＢＩＣＳＴＲＵＣＴＵＲＥＯＦＴＨＥＨ－９ＣＬＵＳＴＥＲＧｏｕＱｉｎｇｑｕａｎＺｈａｎｇＪｉａｎ... 详细信息

ＴＨＥＭＡＣＱＭＣＡＬＣＵＬＡＴＩＯＮＯＦＴＨＥＴＯＴＡＬＥＮＥＲＧＹＣＵＲＶＥＯＦＴＨＥＢＯＤＹ－ＣＥＮＴＥＲＥＤＣＵＢＩＣＳＴＲＵＣＴＵＲＥＯＦＴＨＥＨ－９ＣＬＵＳＴＥＲＧｏｕＱｉｎｇｑｕａｎＺｈａｎｇＪｉａｎｐｉｎｇＬｉＰｉｎｇＩｎｓｔｉｔｕ...

关键词： MACQM Body-centered cubic structure Cluster Energy

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H+H_2.应截面的全量子力学研究

物理学报 2002年第3期51卷 506-511页

作者：孙桂华杨向东四川大学原子分子物理研究所甘肃省河西学院物理系张掖734000

利用全量子力学耦合通道扭曲波近似 (CCDWA)方法和三种势能面计算了H +H2.(vα=0 ,jα=0 )→H2.(vβ,jβ) +H碰撞的反应截面 ,并与准经典弹道计算结果及公认较好的计算结果作了比较 .研究表明 :在相同的势能面下利用CCDWA方法得到的截... 详细信息

利用全量子力学耦合通道扭曲波近似 (CCDWA)方法和三种势能面计算了H +H2.(vα=0 ,jα=0 )→H2.(vβ,jβ) +H碰撞的反应截面 ,并与准经典弹道计算结果及公认较好的计算结果作了比较 .研究表明 :在相同的势能面下利用CCDWA方法得到的截面和公认较好的计算结果符合很好 ,而准经典弹道计算的反应截面误差较大 .

关键词：反应散射势能面反应截面全量子力学双分子反应碰撞动力学化学反应

Beam－foil　Spectra　of　Doubly　Excited　Fourelectron　Quintet　States　for　N　Ⅳ－Mg　Ⅸ

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原子与分子物理学报 1996年第2期 119-129页

作者： Zhu Zhenghe(institute of atomic and{2. {3., chengdu university of Science and Technology chengdu 610065 China)J. N. Murrell(School of{2. Sciences, university of Sussex, Brighton BNI 9QJ U. K.) 四川大学原子分子物理所 university of Sussex

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Ｂｅａｍ－ｆｏｉｌ　Ｓｐｅｃｔｒａ　ｏｆ　Ｄｏｕｂｌｙ　Ｅｘｃｉｔｅｄ　Ｆｏｕｒｅｌｅｃｔｒｏｎ　Ｑｕｉｎｔｅｔ　Ｓｔａｔｅｓ　ｆｏｒ　Ｎ　Ⅳ－Ｍｇ　ⅨＢｅａｍ－ｆｏｉｌＳｐｅｃｔｒａｏｆＤｏｕｂｌｙＥｘｃｉｔｅｄＦｏｕｒｅｌｅｃｔｒｏｎＱｕｉｎｔｅ...

关键词： Beam-foil spectra Relativistic Dirac-Fock Maximum probabilitytransition Configuration interaction rule Life time of quintet state