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子午流注二子散腹部热熨对妇科开腹术后患者胃肠功能的影响 被引量:13
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作者 郭清华 郑明岚 +1 位作者 何广莲 关玉兰 《护理学报》 2017年第20期51-53,共3页
目的探讨子午流注二子散腹部热熨对妇科开腹术后患者胃肠功能恢复的效果。方法采用便利抽样方法,抽取2015年12月—2016年12月在广州中医药大学第二附属医院妇科行开腹手术的患者作为研究对象。按入院前后顺序分为子午流注腹部热熨组、... 目的探讨子午流注二子散腹部热熨对妇科开腹术后患者胃肠功能恢复的效果。方法采用便利抽样方法,抽取2015年12月—2016年12月在广州中医药大学第二附属医院妇科行开腹手术的患者作为研究对象。按入院前后顺序分为子午流注腹部热熨组、腹部热熨组及常规护理组,各50例。常规护理组予活动、饮食指导;子午流注腹部热熨组在常规护理的基础上予二子散辰时(7:00—9:00)或巳时(9:00—11:00)腹部热熨;腹部热熨组仅予二子散腹部热熨。观察3组开腹术后患者肠鸣音恢复时间、首次肛门排气及排便时间。结果干预后,3组妇科开腹术患者肠鸣音恢复时间、肛门排气及排便时间比较,差异均有统计学意义(P<0.05)。两两比较结果显示,子午流注腹部热熨组与腹部热熨组肠鸣音恢复时间、肛门排气及排便时间均低于常规护理组(P<0.05);子午流注腹部热熨组肠鸣音恢复时间、肛门排气及排便时间低于腹部热熨组(P<0.05)。结论子午流注腹部热熨可有效促进妇科开腹术后患者胃肠功能的恢复,缩短患者的肠鸣音恢复、排气及排便时间。 展开更多
关键词 午流注 热熨 二子散 妇科开腹术后 胃肠功能恢复
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四神丸、二神丸及五味子散对结肠炎小鼠肠道菌群失衡的调控作用 被引量:5
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作者 金晶 刘端勇 +4 位作者 黄洁 康增平 钟友宝 龙健 赵海梅 《中华中医药学刊》 CAS 北大核心 2023年第4期169-173,I0041,I0042,I0043,I0044,共9页
目的探讨四神丸、二神丸及五味子散对溃疡性结肠炎(ulcerative colitis,UC)小鼠肠道菌群的调控作用。方法BALB/c小鼠随机分成正常组、复发型结肠炎模型组、复发型结肠炎四神丸组、复发型结肠炎二神丸组、复发型结肠炎五味子散组和美沙... 目的探讨四神丸、二神丸及五味子散对溃疡性结肠炎(ulcerative colitis,UC)小鼠肠道菌群的调控作用。方法BALB/c小鼠随机分成正常组、复发型结肠炎模型组、复发型结肠炎四神丸组、复发型结肠炎二神丸组、复发型结肠炎五味子散组和美沙拉嗪对照组,采用葡聚糖硫酸钠(dextran sulfate sodium,DSS)建立慢性复发型溃疡性结肠炎小鼠模型,经给药治疗10 d后,通过体质量变化增长率、体质量、结肠重量、结肠重量指数、结肠长度、单位结肠质量指数及结肠镜下损伤评分评价其疗效,采用MiSeq高通量测序检测盲肠内容物肠道菌群表达水平,同时采用蛋白免疫印迹法检测小鼠结肠黏膜中模式识别受体4(toll-like receptor 4,TLR4)和模式识别受体2(toll-like receptor 2,TLR2)的表达。结果与模型组比较,四神丸、二神丸及五味子散组小鼠体质量增长率和结肠长度有不同程度地增加,结肠质量、结肠重量指数、单位结肠质量指数和结肠镜下病理损伤评分明显降低;同时,肠道菌群结构分析发现,与模型组比较,给药组物种均匀度、丰富度升高,多样性增加,且给药组物种及优势菌群聚类较为集中,同时给药组TLR2、TLR4表达水平下降(P<0.05或P<0.01),且关联性分析表明,四神丸组样本与结肠长度变化的方向一致呈正相关,与TLR4、TLR2病理损伤评分变化的方向相反呈负相关。相关性Heatmap显示病理损伤评分与毛螺旋菌科(uncultured bacterium Lachnospiraceae)_NK4A136_group呈负相关,与毛螺旋菌科(unclassified Lachnospiraceae)_UCG-006、拟杆菌属(Bacteroides_acidifaciens)呈正相关;TLR4与瘤胃球菌(unclassified Ruminococcaceae)_UCG-014呈正相关。进化分析揭示了缓慢葡萄球菌(Staphylococcus_lentus)和毛螺旋菌科(unclassified_Lactobacillus),拟杆菌属酸化菌(Bacteroides_acidifaciens)和拟杆菌属肠杆菌(Bacteroides_caecimuris)的亲缘关系最为密切,而模型组在Bacteroides_acidifaciens表达水平上调,治疗组水平下降。结论四神丸可能通过调控肠道菌群平衡而达到减轻DSS诱导型结肠炎的目的,二神丸、五味子散在改善腹泻症状、恢复结肠形态、调控肠道菌群平衡治疗UC中具有协同治疗作用。 展开更多
关键词 四神丸 结肠炎 肠道菌群 神丸 五味
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Seismic dynamic monitoring in CO_2 flooding based on characterization of frequency-dependent velocity factor
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作者 张军华 李军 +4 位作者 肖文 谭明友 张云银 崔世凌 曲志鹏 《Applied Geophysics》 SCIE CSCD 2016年第2期307-314,418,共9页
The phase velocity of seismic waves varies with the propagation frequency, and thus frequency-dependent phenomena appear when CO2 gas is injected into a reservoir. By dynamically considering these phenomena with reser... The phase velocity of seismic waves varies with the propagation frequency, and thus frequency-dependent phenomena appear when CO2 gas is injected into a reservoir. By dynamically considering these phenomena with reservoir conditions it is thus feasible to extract the frequency-dependent velocity factor with the aim of monitoring changes in the reservoir both before and after CO2 injection. In the paper, we derive a quantitative expression for the frequency-dependent factor based on the Robinson seismic convolution model. In addition, an inversion equation with a frequency-dependent velocity factor is constructed, and a procedure is implemented using the following four processing steps: decomposition of the spectrum by generalized S transform, wavelet extraction of cross-well seismic traces, spectrum equalization processing, and an extraction method for frequency-dependent velocity factor based on the damped least-square algorithm. An attenuation layered model is then established based on changes in the Q value of the viscoelastic medium, and spectra of migration profiles from forward modeling are obtained and analyzed. Frequency-dependent factors are extracted and compared, and the effectiveness of the method is then verified using a synthetic data. The frequency-dependent velocity factor is finally applied to target processing and oil displacement monitoring based on real seismic data obtained before and after CO2 injection in the G89 well block within Shengli oilfield. Profiles and slices of the frequency-dependent factor determine its ability to indicate differences in CO2 flooding, and the predicting results are highly consistent with those of practical investigations within the well block. 展开更多
关键词 CO2 flooding Frequency-dependent velocity factor G89 well block Reservoir dynamic monitoring
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Advancing Hierarchical Equations of Motion for Efficient Evaluation of Coherent Two-dimensional Spectroscopy 被引量:2
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作者 许健 徐瑞雪 +2 位作者 Darius Abramavicius 张厚道 严以京 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2011年第5期497-506,I0003,共11页
To advance hierarchical equations of motion as a standard theory for quantum dissipative dynamics, we put forward a mixed Heisenberg-SchrSdinger scheme with block-matrix implementation on efficient evaluation of nonli... To advance hierarchical equations of motion as a standard theory for quantum dissipative dynamics, we put forward a mixed Heisenberg-SchrSdinger scheme with block-matrix implementation on efficient evaluation of nonlinear optical response function. The new approach is also integrated with optimized hierarchical theory and numerical filtering algorithm. Different configurations of coherent two-dimensional spectroscopy of model excitonic dimer systems are investigated, with focusing on the effects of intermolecular transfer coupling and bi-exciton interaction. 展开更多
关键词 Hierarchical equations of motion Two-dimensional spectroscopy Mixed Heisenberg-Schrodinger scheme
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Local Quark-Hadron Duality and Magnetic Form Factors of Bound Proton
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作者 WANG Hong-Min ZHANG Ben-Ai 《Communications in Theoretical Physics》 SCIE CAS CSCD 2005年第2X期326-328,共3页
We discuss the consequence of local duality for elastic scattering, and derive a model-independent equation between structure functions at x ~ 1 and elastic electromagnetic form factors. Then the electromagnetic form... We discuss the consequence of local duality for elastic scattering, and derive a model-independent equation between structure functions at x ~ 1 and elastic electromagnetic form factors. Then the electromagnetic form factors of proton are discussed using the quark-hadron duality theory. We also debate the form factor of proton in a bound state.It may be an effective approach to study the form factor of proton in media. 展开更多
关键词 form factors quark-hadron duality EMC effects
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Properties of Structure and Dynamics of a Two-Dimensional Dissipative Yukawa Dusty Plasma
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作者 LIU Song-Fen HUANG Gui-Ling +3 位作者 WANG Xin LIU Yan-Hong HU Bei-Lai WANG Long 《Communications in Theoretical Physics》 SCIE CAS CSCD 2006年第6X期1085-1090,共6页
In this paper, the structural and single-particle motive properties of a two-dimensional dusty plasmas are investigated numerically by molecular dynamics simulation within the framework of a dissipative Yukawa model. ... In this paper, the structural and single-particle motive properties of a two-dimensional dusty plasmas are investigated numerically by molecular dynamics simulation within the framework of a dissipative Yukawa model. The pair correlation function, the mean square displacement, the static structure factor, and the bond angle correlation function characterizing the structural properties, and the velocity autocorrelation function with Fourier spectrum function characterizing the single-particle motion have been calculated for different values of coupling constant r and viscous damping constant vf. The results show that the system will coagulate quickly with increasing viscous damping constant and coupling constant, and the critical value of friction parameter decreases with increasing the coupling constant in the system. 展开更多
关键词 dusty plasma molecular dynamical simulation viscous parameter
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Laser-Assisted Elastic Electron Scattering from Argon
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作者 HU Qiu-Bo SUN Jin-Feng 《Communications in Theoretical Physics》 SCIE CAS CSCD 2009年第1期131-134,共4页
The second Born approximation (SBA) theory is applied to the study of electron-atom scattering in the presence of a CO2 laser field.The absolute differential crass sections of e-Ar scattering are calculated with mul... The second Born approximation (SBA) theory is applied to the study of electron-atom scattering in the presence of a CO2 laser field.The absolute differential crass sections of e-Ar scattering are calculated with multiphoton exchange in two special scattering geometries G1 (for small-angle scattering) and G2. For geometry G1, compared with the results of two different model potentials for electron elastic scattering by atoms, it is found that electronatom polarization potential plays an important role in laser-assisted electron-atom scattering. Some calculational results in geometries G2 are given. Our results are found to be better than other theoretical results as compared with the experimental data in geometries G1 and G2. 展开更多
关键词 ATOM ELECTRON the second Born approximation laser field
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Chemical Enhancement on Surface-Enhanced Resonance Raman Scattering of Au3-1,4-BenzenedithioI-Au3 Junction
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作者 赵秀明 田小锐 +2 位作者 刘莎莎 李源作 陈茂笃 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2011年第6期665-671,I0003,共8页
Surface-enhanced Raman scattering (SERS) and surface-enhanced resonance Raman scattering (SERRS) spectra of the 1,4-benzenedithiol molecule in the junction of two Au3 clusters have been calculated using density fu... Surface-enhanced Raman scattering (SERS) and surface-enhanced resonance Raman scattering (SERRS) spectra of the 1,4-benzenedithiol molecule in the junction of two Au3 clusters have been calculated using density functional theory (DFT) and time-dependent DFT method. In order to investigate the contribution of charge transfer (CT) enhancement, the wavelengths of incident light are chosen to be at resonance with four representative excited states, which correspond to CT in four different forms. Compared with SERS spectrum, SERRS spectra are enhanced enormously with distinct enhancement factors, which can be attributed to CT resonance in different forms. 展开更多
关键词 Surface-enhanced Raman scattering 1 4-Benzenedithiol molecule Surfaceenhanced resonance Raman scattering Charge transfer
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Preparation and in vitro Studies of Stealth PEGylated PLGA Nanoparticles as Carriers for Arsenic Trioxide 被引量:8
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作者 王志清 刘卫 +1 位作者 徐辉碧 杨祥良 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2007年第6期795-801,共7页
The aim of this study was to prepare arsenic trioxide (ATO)-loaded stealth PEGylated PLGA nanoparticles (PEG-PLGA-NPs) and to assess the merits of PEG-PLGA-NPs as drug carriers for ATO delivery. PEG-PLGA copolymer... The aim of this study was to prepare arsenic trioxide (ATO)-loaded stealth PEGylated PLGA nanoparticles (PEG-PLGA-NPs) and to assess the merits of PEG-PLGA-NPs as drug carriers for ATO delivery. PEG-PLGA copolymer was synthesized with methoxypolyethyleneglycol (Mw=5000), D, L-lactide, and glycolide by the ring-opening polymerization method. Amorphous ATO was transformed into cubic crystal form to increase its solu-bility in the organic solvent. ATO-loaded PEG-PLGA-NPs were prepared by the modified spontaneous emulsification solvent diffusion (SESD) method, and the main experimental factors influencing the characteristics of nanopar- ticles were investigated, to optimize the preparation. To confirm the escape of PEG-PLGA-NPs from phagocytosis by phagocytes, PEG-PLGA-NPs labeled rhodamine B uptake by murine peritoneal macrophages (MPM) were analyzed by flow cytometry. The results showed that the physicochemical characteristics of PEG-PLGA-NPs were affected by the type and concentration of the emulsifiers, polymer concentration, and drug concentration. ATO-loaded PEG-PLGA-NPs, with particle size of 120.8nm, zeta potential of-10.73mV, encapsulation efficiency of 73.6%, and drug loading of 1.36%, were prepared under optimal conditions. The images of transmission electron micros-copy (TEM) indicated that the optimized nanoparticles were near spherical and without aggregation or adhesion. The release experiments in vitro showed the ATO release from PEG-PLGA-NPs exhibited consequently sustained release for more than 26d, which was in accordance with Higuchi equation. The uptake of PEG-PLGA-NPs by MPM was found to decrease markedly compared to PLGA-NPs. The experimental results showed that PEG-PLGA-NPs were potential nano drug delivery carriers for ATO. 展开更多
关键词 arsenic trioxide PEGylated-PLGA nanoparticles ring-opening polymerization spontaneous emulsification solvent diffusion method in vitro drug release phagocytic uptake
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四神丸治疗五更泻 被引量:4
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作者 马咏梅 《实用中医内科杂志》 2016年第11期38-39,共2页
四神丸由肉豆蔻、补骨脂、五味子、吴莱萸^(浸炒)等组成,温肾暖脾,涩肠止泻,是治疗五更泻经典方剂。历史悠久,最早以"华佗治肾泄名方"出现,经历代医家演变,认为由二神丸合五味子散而成,从温肾助阳、宣通气血、寒热并用几方面... 四神丸由肉豆蔻、补骨脂、五味子、吴莱萸^(浸炒)等组成,温肾暖脾,涩肠止泻,是治疗五更泻经典方剂。历史悠久,最早以"华佗治肾泄名方"出现,经历代医家演变,认为由二神丸合五味子散而成,从温肾助阳、宣通气血、寒热并用几方面起作用,目前尚处在个人经验总结阶段,缺乏统一标准,未来应深入研究作用机制,为进一步研究奠定理论基础。 展开更多
关键词 五更泻 命门火衰 杂病广要 四神丸 华佗神医秘传 华佗治肾泄名方 陈氏小儿痘疹方论 普济本事方 神丸 五味
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Emission property of Y_2O_3-doped Mo secondary emitter
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作者 王金淑 刘伟 +3 位作者 李洪义 高非 任志远 周美玲 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2010年第2期233-237,共5页
Y2O3-doped Mo secondary emitters were prepared by liquid-liquid doping and solid-solid doping,respectively.The back-scattered scanning observation result indicates that the emitter prepared by liquid-liquid doping has... Y2O3-doped Mo secondary emitters were prepared by liquid-liquid doping and solid-solid doping,respectively.The back-scattered scanning observation result indicates that the emitter prepared by liquid-liquid doping has fine microstructure whereas that prepared by solid-solid doping has large grain size.Y2O3-doped Mo emitter with small grain size prepared by liquid-liquid doping exhibits high emission property,i.e.,the secondary electron yield can get to 5.24,about 1.7 times that prepared by solid-solid doping.Moreover,Y2O3-doped Mo emitter exhibits the best emission performance among La2O3-doped Mo,Y2O3-doped Mo, Gd2O3-doped Mo and Ce2O3-doped Mo emitters due to the largest penetration depth of primary electrons and escape depth of secondary electrons in this emitter.The secondary emission of the emitter with small grain size can be explained by reflection emission model and transmission emission model,whereas only transmission emission exists in the emitter with large grain size. 展开更多
关键词 Y2O3-doped Mo powder metallurgy emission property microstructure
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Velocity and Dispersion for a Two-Dimensional Random Walk
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作者 LI Jing-Hui 《Communications in Theoretical Physics》 SCIE CAS CSCD 2009年第10期627-630,共4页
In the paper,we consider the transport of a two-dimensional random walk.The velocity and the dispersionof this two-dimensional random walk are derived.It mainly show that:(i)by controlling the values of the transition... In the paper,we consider the transport of a two-dimensional random walk.The velocity and the dispersionof this two-dimensional random walk are derived.It mainly show that:(i)by controlling the values of the transition rates,the direction of the random walk can be reversed;(ii)for some suitably selected transition rates,our two-dimensionalrandom walk can be efficient in comparison with the one-dimensional random walk.Our work is motivated in part by thechallenge to explain the unidirectional transport of motor proteins.When the motor proteins move at the turn pointsof their tracks(i.e.,the cytoskeleton filaments and the DNA molecular tubes),some of our results in this paper can beused to deal with the problem. 展开更多
关键词 random walk motor proteins
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Electron Dispersion in Liquid Alkali and Their Alloys
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作者 Aditya M.Vora 《Communications in Theoretical Physics》 SCIE CAS CSCD 2010年第7期159-166,共8页
Ashcroft's local empty core (EMC) model pseudopotential in the second-order perturbation theory is used to study the electron dispersion relation, the Fermi energy, and deviation in the Fermi energy from free elect... Ashcroft's local empty core (EMC) model pseudopotential in the second-order perturbation theory is used to study the electron dispersion relation, the Fermi energy, and deviation in the Fermi energy from free electron value for the liquid alkali metals and their equiatomic binary alloys for the first time. In the present computation, the use of pseudo-alloy-atom model (PAA) is proposed and found successful. The influence of the six different forms of the local field correction functions proposed by Hartree (H), Vashishta Singwi (VS), Taylor (T), lehimaru-Utsumi (IU), Farid et al. (F), and Sarkar et al. (S) on the aforesaid electronic properties is examined explicitly, which reflects the varying effects of screening. The depth of the negative hump in the electron dispersion of liquid alkalis decreases in the order Li --→ K, except for Rb and Cs, it increases. The results of alloys are in predictive nature. 展开更多
关键词 PSEUDOPOTENTIAL Fermi energy electron dispersion curves local field correction functions alkalimetals and their alloys
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Synthesis of Silica-Dispersed NiMo Hydrodesulfurization Catalysts 被引量:2
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作者 Liu Di Liu Lihua +1 位作者 Li Guangci Liu Chenguang (State Key Laboratory of Heavy Oil Processing,CNPC Key Laboratory of Catalysis, China University of Petroleum,Qingdao 266555) 《China Petroleum Processing & Petrochemical Technology》 SCIE CAS 2010年第4期18-22,共5页
Silica-dispersed NiMo hydrodesulfurization catalysts were synthesized by the deposition-precipitation method. For comparative purposes, bulk NiMo catalysts were obtained by co-precipitation. The silica-dispersed NiMo ... Silica-dispersed NiMo hydrodesulfurization catalysts were synthesized by the deposition-precipitation method. For comparative purposes, bulk NiMo catalysts were obtained by co-precipitation. The silica-dispersed NiMo catalyst had highly active metals content. Silica was employed to disperse active metals for full utilization of active components. The BET analysis showed that the silica-dispersed NiMo catalysts had a high surface area (147.0 m2/g) and pore volume (0.27 mL/g), whereas the bulk NiMo catalysts exhibited a very low surface area (87.5 m2/g). Transmission electron microscopy results proved that the active components were dispersed on the SiO2 substrate. X-ray diffraction patterns of the silicadispersed NiMo catalyst and the bulk NiMo catalyst were indexed to NiMoO4. The hydrodesulfurization activity of silicadispersed NiMo catalysts was much higher than that of reference catalysts and could be up to twice greater than those of commercial NiMo alumina-supported systems per gram of catalyst. The activity testing results also demonstrated that the silica-dispersed NiMo catalyst was an effective hydrodesulflarization catalyst. 展开更多
关键词 HYDRODESULFURIZATION NIMO SIO2 GEL Surface area
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CSNS Magnet System and Prototypes Fabrication 被引量:2
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作者 邓昌东 陈福三 +3 位作者 孙献静 陈宛 孙耀霖 石才土 《Chinese Physics C》 SCIE CAS CSCD 北大核心 2008年第z1期71-73,共3页
The 1.6GeV synchrotron of China Spallation Neutron Source(CSNS)project is a Rapid Cycling Synchrotron (RCS),which accelerates a high-intensity proton beam from 80MeV to 1.6GeV at a repetition rate of 25Hz.The RCS magn... The 1.6GeV synchrotron of China Spallation Neutron Source(CSNS)project is a Rapid Cycling Synchrotron (RCS),which accelerates a high-intensity proton beam from 80MeV to 1.6GeV at a repetition rate of 25Hz.The RCS magnet system consists of 24 dipole magnets(main dipoles),48 quadrupole magnets(main quadrupoles),16 sextupole magnets,some tune shift quadrupoles and corrector magnets.All the magnets are of large aperture for a high beam power of 0.1MW,one design issue is the fringe field at pole end.And the main dipoles and main quadrupoles work at 25Hz repetition rate,the eddy current is an additional issue.In this paper the magnet design of the two kinds of main magnets will be described. 展开更多
关键词 CSNS dipole prototype quadrupole prototype sample coil
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Laser beam induced current microscopy and photocurrent mapping for junction characterization of infrared photodetectors 被引量:15
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作者 QIU WeiCheng HU WeiDa 《Science China(Physics,Mechanics & Astronomy)》 SCIE EI CAS CSCD 2015年第2期1-13,共13页
For non-destructive optical characterization, laser beam induced current(LBIC) microscopy has been developed into as a quantitative tool to examine individual photodiodes within a large pixel array. Two-dimensional LB... For non-destructive optical characterization, laser beam induced current(LBIC) microscopy has been developed into as a quantitative tool to examine individual photodiodes within a large pixel array. Two-dimensional LBIC microscopy, also generally called photocurrent mapping(PC mapping), can provide spatially resolved information about local electrical properties and p-n junction formation in photovoltaic infrared(including visible light) photodetectors from which it is possible to extract material and device parameters such as junction area, junction depth, diffusion length, leakage current position and minority carrier diffusion length etc. This paper presents a comprehensive review of research background, operating principle, fundamental issues, and applications of LBIC or PC mapping. 展开更多
关键词 laser beam induced current photocurrent mapping focal plane array PHOTOCURRENT infrared photodetector
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Diffusion in Two-dimensional Magnetized Dusty Plasmas 被引量:2
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作者 孔伟 杨芳 《Communications in Theoretical Physics》 SCIE CAS CSCD 2013年第9期348-352,共5页
A molecular dynamical simulation method is used to investigate the diffusion of the two-dimensional magnetized dusty plasmas. The effects of charge and mass of the particles, as well as the external magnetic field are... A molecular dynamical simulation method is used to investigate the diffusion of the two-dimensional magnetized dusty plasmas. The effects of charge and mass of the particles, as well as the external magnetic field are discussed in detail It is shown that, relative to the mass of particulate, the charge and magnetic field have a more considerable effect on the diffusion process, particularly on the resulting structure of the system. The dependence of diffusion coecient on the temperature is shown to be linearly changed over a wide range of temperature. 展开更多
关键词 DIFFUSION TEMPERATURE external magnetic field
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First-principles study of hydrogen diffusion mechanism in Cr_2O_3 被引量:1
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作者 CHEN ChangFeng YU HaoBo ZHENG ShuQi 《Science China(Technological Sciences)》 SCIE EI CAS 2011年第1期88-94,共7页
The system energy of H atom occupying different positions in Cr2O3 crystal lattice is calculated by adopting the first-principles calculation method based on density functional theory in this paper. The results indica... The system energy of H atom occupying different positions in Cr2O3 crystal lattice is calculated by adopting the first-principles calculation method based on density functional theory in this paper. The results indicate that the most stable position of H atom in Cr2O3 crystal lattice locates at the bilateral positions of the center of the unoccupied O octahedral interstice. The reason resulting in this situation is analyzed by comparing the change of Cr2O3 lattice distortion and density of states in Cr2O3_H system when H atom locates at different positions in octahedral interstice. The diffusion activation energy of H atom is 0.73 eV,which is determined by seeking the diffusion path and transition state of H atom in Cr2O3 crystal lattice. The effective attempt frequency of H atom in Cr2O3 crystal lattice is also calculated by using molecular dynamics. Combining with diffusion activation energy data,the diffusion coefficient of H atom in Cr2O3 crystal is determined. 展开更多
关键词 CR2O3 H atom first.principle diffusion coefficient
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