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Electronic characteristic,tensile cracking behavior and potential energy surface of TiC(111)/Ti(0001)interface:A first principles study

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中国航空学报:英文版 2023年第9期36卷 451-463页

作者： Silong ZHANG Jibo WANG Lixiang RAO Qizhen HE Xiaolei XING Yefei ZHOU Qingxiang YANG State Key Lab of Metastable Materials Science&Technology Hebei Key Lab for Optimizing Metal Product Technology and PerformanceCollege of Materials Science&EngineeringYanshan UniversityQinhuangdao 066004China College of Physics and Mechanical&Electrical Engineering Longyan UniversityLongyan 364012China College of Mechanical Engineering Yanshan UniversityQinhuangdao 066004China

The preparation of TiC coating on Ti alloy surface to improve the wear resistance has attracted attention from researchers in aerospace field.The service life of TiC coating is related to the interfacial adhesion properties between TiC coating and Ti alloy substrate.However,it is difficult to explain its interfacial adhesion mechanism by experimental methods.Based on the termination of atoms on the TiC surface,two TiC/Ti interface models named as the C-terminated-TiC(111)/Ti(0001) and Ti-terminated-TiC(11)/Ti(0001) interface were constructed by first-principles.The interfacial electronic characteristic of C-Ti bond is a mixture of polar covalent and metal bonds,and that of Ti-Ti bond is the metal bond.The tensile strains of both C-terminated-TiC(111)/Ti(0001) and Ti-terminated-TiC(111)/Ti(0001) interface in the fracture stage are ranged from 12% to 14%.Their maximum tensile stresses are 16.201 GPa and 15.590GPa,respectively.The sliding potential energy surface maximum of C-terminated-TiC(111)/Ti(0001) and Ti-terminated-TiC(111)/Ti(0001) interface are 5.387 J/m^(2) and 0.271 J/m^(2),respectively.And the sliding potential barriers on the minimum energy path are 2.094 J/m2and 0.136 J/m^(2) with an ideal shear strength of 20.32 GPa and 1.61 GPa,respectively.In summary,the interfacial adhesion property of C-terminated-TiC(111)/Ti(0001) interface is better than that of Ti-terminated-TiC(111)/Ti(0001) interface.

关键词： Electronic First-principles potential energy surface Tensile TiC/Ti interface

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A new global potential energy surface of the ground state of SiH_(2)^(+)(X^(2)A_(1))system and dynamics calculations of the Si^(+)+H_(2)(v_(0)=2,j_(0)=0)→SiH^(+)+H reaction

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Chinese Physics B 2022年第11期31卷 297-302页

作者：张勇郭秀刚杨海刚 Department of Physics Tonghua Normal UniversityTonghua 134002China Weifang University of Science and Technology Shouguang 262700 China

A global potential energy surface(PES)of the ground state of SiH_(2)^(+) system is built by using neural network method based on 18223 ab initio points.The topographic properties of PES are presented and compared with previous theoretical and experimental studies.The results indicate that the spectroscopic parameters obtained from the new PES are in good agreement with the experimental data.In order to further verify the validity of the new PES,a test dynamics calculation of the Si^(+)+H_(2)(v_(0)=2,j_(0)=0)→H+SiH^(+)reaction has been carried out by using the time-dependent wave packet method.The integral cross sections and rate constants are computed for the title reaction.The reasonable dynamical behavior indicates that the newly constructed PES is suitable for relevant dynamics investigations.

关键词： potential energy surface integral cross section rate constant time-dependent wave packet

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Accurate double many-body expansion potential energy surface of HS_2(A^2A') by scaling the external correlation

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Chinese Physics B 2016年第5期25卷 119-125页

作者：张路路宋玉志高守宝张媛孟庆田 School of Physics and Electronics Shandong Normal University

A globally accurate single-sheeted double many-body expansion potential energy surface is reported for the first excited state of HS_2 by fitting the accurate ab initio energies, which are calculated at the multireference configuration interaction level with the aug-cc-pVQZ basis set. By using the double many-body expansion-scaled external correlation method,such calculated ab initio energies are then slightly corrected by scaling their dynamical correlation. A grid of 2767 ab initio energies is used in the least-square fitting procedure with the total root-mean square deviation being 1.406 kcal · mol^（-1）.The topographical features of the HS_2（A_2A＇） global potential energy surface are examined in detail. The attributes of the stationary points are presented and compared with the corresponding ab initio results as well as experimental and other theoretical data, showing good agreement. The resulting potential energy surface of HS_2（A_2A＇） can be used as a building block for constructing the global potential energy surfaces of larger S/H molecular systems and recommended for dynamic studies on the title molecular system.

关键词： potential energy surface ab initio calculation HS2 transition state

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Theoretical Studies on the potential energy surface and Vibrational energy Levels of HXeBr

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Chinese Journal of Structural Chemistry 2009年第5期28卷 569-576页

作者：黄正国杨恩翠谢代前 Chemistry and Life Science College Tianjin Normal UniversityTianjin 300387 China Institute of Theoretical and Computational Chemistry School of Chemistry and Chemical Engineering Nanjing UniversityNanjing 210093 China

The potential energy surface for the electronic ground state of the HXeBr molecule is constructed from more than 4200 ab initio points calculated using the internally contracted multi-reference configuration interaction method with the Davidson correction （icMRCI ＋ Q）. The stabilities and dissociation barriers are identified from the potential energy surface. The three-body dissociation channel is found to be the dominant dissociation channel for HXeBr. Low-lying vibrational energy levels of HXeBr calculated using the Lanczos algorithm are found to be in good agreement with the available experimental band origins.

关键词： HXeBr vibrational energy level potential energy surface

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Globally accurate ab initio based potential energy surface of H_2O^+(X^4A'')

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Chinese Physics B 2015年第6期24卷 259-266页

作者：宋玉志张媛张路路高守宝孟庆田 College of Physics and Electronics Shandong Normal University

A globally accurate potential energy surface is reported for the electronic ground-state H2O＋. The ab initio energies utilized to map the potential energy surface are calculated at the multireference configuration interaction method employing the aug-cc-pVQZ basis set and the full valence complete active space wave function as reference. In order to improve accu- racy of the resulting raw ab initio energies, they are then extrapolated to the complete basis set limit and most importantly to the full configuration-interaction limit by semiempirically correcting the dynamical correlation using the double many- body expansion-scaled external correlation method. The topographical features of the current potential energy surface were examined in detail, which agree nicely with those of other theoretical work.

关键词： H2O＋ multi-reference configuration interaction method potential energy surface vibrational fre-quencies spectroscopic constants

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Influence of octupole deformation and orientation on the potential energy surface in the di-nuclear system model

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Chinese Physics C 2010年第10期34卷 1615-1621页

作者：王楠周善贵赵恩广 W.Scheid College of Physics Shenzhen University Institute of Theoretical Physics Chinese Academy of Sciences Center of Theoretical Nuclear Physics National Laboratory of Heavy ion Accelerator Institut fr Theoretische Physik Justus-Liebig-Universitt

The nuclear and Coulomb potentials between deformed nuclei with octupole deformations and arbitrary orientations are evaluated numerically. The effects of the octupole deformation on the potential between nuclei and the potential energy surface （PES） used in the description of the production of super-heavy nuclei （SHN） by heavy-ion fusion reactions are investigated in the di-nuclear system model. It is found that the nuclear octupole deformation significantly changes the shape of the PES, which may influence the fusion probability of the SHN. Also, PESs in the tip-belly and belly-belly cases are investigated. Finally, the quasi-fission barriers in the tip-tip and belly-belly cases are evaluated. It is found that the quasi-fission barriers of the belly-belly case are generally larger than those of the tip-tip case.

关键词： super-heavy nuclei di-nuclear system model potential energy surface

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potential energy surface of H2+He System

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Progress in Natural Science:Materials International 1994年第4期 69-72页

作者：孙祉伟王德民邓坤杰 Academia Sinica Beijing 100080 Beijing 100081 Beijing 100871 Department of Technical Physics Institute of Mechanics PRC Peking University The Central University of Nationalities

Using quantum Monte Carlo method, the potential surface of H2 + Hc system has been calculated. The result shows that two potential energy surfaces with the same symmetry can cross in a polyatom molecule. This result i... 详细信息

关键词： H2+He system potential energy surface quantum Monte Carlo method.

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The effect of the attractive well of the potential energy surface for Ne-HC1 on rotationally inelastic partial wave cross sections

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Chinese Physics B 2007年第11期16卷 3345-3351页

作者：余春日史守华汪荣凯杨向东 School of Physics & Electric Engineering Anqjng Teachers CollegeAnqing246011China School of Physics and Materials Science Anhui UniversityHefei230039China School of Science Guizhou Normal UniversityGuiyang550001China Institute of Atomic and Molecular Physics Sichuan UniversityChengdu610065China

An interaction potential of the Ne-HC1 van der Waals complex is obtained by utilizing the Huxley analytic potential function to fit the accurate interaction energy data, which have been computed at the coupled cluster singles and doubles including connected triple excitations level and with the augmented correlation consistent polarized valence quintuple zeta basis set extended with a set of 3s3p2dlflg mid-bond functions [CCSD （T）/aug-cc-pV5Z-33211]. The close coupling calculation of state-to-state partial cross sections for collision of Ne with HC1 is first performed by employing the fitted interaction potential. This calculation is performed at the incident energies： 40, 60, 75 and 100 meV, separately. The effects of the long-range attractive and the short-range anisotropic interactions on the inelastic state-to-state partial cross sections are discussed in detail. Two maxima are present in the rotationally inelastic partial cross sections and they originate from different mechanisms.

关键词： potential energy surface inelastic partial wave cross sections close-coupling approach,Ne-HC1 complex

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potential energy surface for Si-H2 System

Potential Energy Surface for Si-H2 System

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International Conference on Industrial Technology and Management Science(ITMS 2015)

作者： Yue WANG Department of Electrical Engineering Tong ling University

The first three-dimensional potential energy surface(PES) of Si-H system is calculated by the coupled cluster singles-and-doubles with noniterative inclusion of connected triple [CCSD(T)] level of theory. The computations involve full counterpoise corrections and large basis sets including midbond functions. The 198 ab initio points on the PES are fitted to a 96-parameter algebraic form with an average absolute error of 0.3425% and amaximum error less than 4.0072%. The characteristics of the fitted PES are compared with those of previous surfaces. Unlike the older surfaces, our PES has the anisotropy thought to be required for a proper description of experimental data.

关键词： potential energy surface Si-H2 system CCSD（T）

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Intermolecular potential energy surface and infrared spectra for Ne–CS2

Intermolecular potential energy surface and infrared spectra...

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中国化学会第29届学术年会

作者： Yun Hu Hua Zhu School of Chemistry Sichuan University

We present a new three-dimensional potential energy surfaces for Ne–CS2. The Q3 normal mode for the v3 antisymmetric stretching vibration of the CS2 molecule is involved in the construction of the PES with five PODVR grid points. The potential energies were calculated using the supermolecular method at the [CCSD（T）] level, using aug-cc-pVQZ basis set plus midpoint bond functions. Two vibrationally averaged potentials with CS2 at both the ground（v=0） and the first excited（v=1）v3 vibrational states were generated from the integration of the three-dimensional potential over the Q3 coordinate. The global minimum has a T-shaped configuration and two equivalent local minima are of linear geometry. The radial DVR/angular FBR method and the Lanczos algorithm were applied to calculate the rovibrational energy levels for two isotopomers 20Ne–CS2 and 22Ne–CS2. The calculated band origin shifts of the two isotopomers（0.1810 and 0.1819 cm-1） are very close to the observed values1（0.1804 and 0.1827 cm-1）, respectively. Excellent agreement between the calculated and observed infrared transition frequencies and relative intensities demonstrates the high quality of the new averaged PES.

关键词： potential energy surface rovibrational energy levels infrared spectra

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