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Electron capture and excitation in intermediate-energy He^(2+)–H(1s,2s)collisions
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作者 刘亚东 贾聪聪 +5 位作者 马茗萱 高翔 刘玲 吴勇 陈向军 王建国 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第8期72-79,共8页
The semiclassical non-perturbative atomic orbital close-coupling approach has been employed to study the electron capture and excitation processes in He^(2+)-H(1s)and He^(2+)-H(2s)collision systems.In order to ensure ... The semiclassical non-perturbative atomic orbital close-coupling approach has been employed to study the electron capture and excitation processes in He^(2+)-H(1s)and He^(2+)-H(2s)collision systems.In order to ensure the accuracy of our calculated cross sections,a large number of high excited states and pseudostates are included in the expansion basis sets which are centered on the target and projectile,respectively.The total and partial charge transfer and excitation cross sections are obtained for a wide-energy domain ranging from 1 keV/amu to 200 keV/amu.The present calculations are also compared with the results from other theoretical methods.These cross section data are useful for the investigation of astrophysics and laboratory plasma. 展开更多
关键词 atomic orbital close-coupling(AOCC)method inelastic collision processes electron capture and excitation
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High-pressure phonon dispersion of copper by using the modified analytic embedded atom method 被引量:2
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作者 张晓军 陈长乐 凤飞龙 《Chinese Physics B》 SCIE EI CAS CSCD 2013年第9期520-524,共5页
By using the Born-von Kfirmfin theory of lattice dynamics and the modified analytic embedded atom method, we reproduce the experimental results of the phonon dispersion in fcc metal Cu at zero pressure along three hig... By using the Born-von Kfirmfin theory of lattice dynamics and the modified analytic embedded atom method, we reproduce the experimental results of the phonon dispersion in fcc metal Cu at zero pressure along three high symmetry directions and four oft-symmetry directions, and then simulate the phonon dispersion curves of Cu at high pressures of 50, 100, and 150 GPa. The results show that the shapes of dispersion curves at high pressures are very similar to that at zero pressure. All the vibration frequencies of Cu in all vibration branches at high pressures are larger than the results at zero pressure, and increase correspondingly as pressure reaches 50, 100, and 150 GPa sequentially. Moreover, on the basis of phonon dispersion, we calculate the values of specific heat of Cu at different pressures. The prediction of thermodynamic quantities lays a significant foundation for guiding and judging experiments of thermodynamic properties of solids under high pressures. 展开更多
关键词 phonon dispersion high pressure SIMULATION modified analytic embedded atom method
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Self-consistent field method and non-self-consistent field method for calculating the positron lifetime
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作者 张杰 刘建党 +1 位作者 陈祥磊 叶邦角 《Chinese Physics B》 SCIE EI CAS CSCD 2010年第11期658-661,共4页
Many methods are used to calculate the positron lifetime, these methods could be divided into two main types. The first method is atomic superposition approximation method and the second one is the so called energy ba... Many methods are used to calculate the positron lifetime, these methods could be divided into two main types. The first method is atomic superposition approximation method and the second one is the so called energy band calculation method. They are also known as the non-self-consistent field method and self-consistent field method respectively. In this paper, we first introduce the two basic methods and then, we take Si as an example and give our calculation results, these results coincide with our latest experimental results, finally, we discuss the advantages and disadvantages of the two methods. 展开更多
关键词 positron lifetime atomic superposition approzimetion method pseudopotential method
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Chemical Analysis of Magnesia and Magnesia-Alumina Refractory Materials——Flame atomic absorption spectrometric method for determination of calcium oxide content
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作者 ZHANG Xiaohui 《China's Refractories》 CAS 2006年第4期41-43,共3页
1 Scope This standard specifics the determination of calcium oxide coutent by flame atomic absorption spectrometric method.
关键词 Chemical Analysis of Magnesia and Magnesia-Alumina Refractory Materials Flame atomic absorption spectrometric method for determination of calcium oxide content
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High efficient Raman sideband cooling and strong three-body recombination of atoms
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作者 李玉清 刘震南 +7 位作者 王云飞 武寄洲 刘文良 付永明 李鹏 马杰 肖连团 贾锁堂 《Chinese Physics B》 SCIE EI CAS CSCD 2023年第10期100-105,共6页
We report a highly efficient three-dimensional degenerated Raman sideband cooling(3D dRSC)that enhances the loading of a magnetically levitated optical dipole trap,and observe the strong atom loss due to the three-bod... We report a highly efficient three-dimensional degenerated Raman sideband cooling(3D dRSC)that enhances the loading of a magnetically levitated optical dipole trap,and observe the strong atom loss due to the three-body recombination.The 3D dRSC is implemented to obtain 5×10^(7)Cs atoms with the temperature of~480 nK.The cold temperature enables 1.8×10^(7)atoms loaded into a crossed dipole trap with an optimized excessive levitation magnetic gradient.Compared to the loading of atoms from a bare magneto-optical trap or the gray-molasses cooling,there is a significant increase in the number of atoms loaded into the optical dipole trap.We derive for the three-body recombination coefficient of L_(3)=7.73×10^(-25)cm^(6)/s by analyzing the strong atom loss at a large scattering length of 1418 Bohr radius,and discover the transition from the strong three-body loss to the dominant one-body loss.Our result indicates that the lifetime of atoms in the optical dipole trap is finally decided by the one-body loss after the initial strong three-body loss. 展开更多
关键词 matter wave atom cooling methods ultracold gases
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Molecular dynamics simulation on thermodynamic properties of Pb-Ag alloys 被引量:2
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作者 JIA Guobin,LIU Yuanyuan,YANG Bin,and LIU Dachun National Engineering Laboratory of Vacuum Metallurgy,Kunming University of Science and Technology,Kunming 650093,China 《Rare Metals》 SCIE EI CAS CSCD 2010年第3期323-326,共4页
Molecular dynamics simulation was used to simulate the thermodynamic properties of three binary alloys,Pb-Ag (1:1),Pb-Ag (4:1),and Pb-Ag (9:1).The energy functions,such as excess free energy,cohesive energy,a... Molecular dynamics simulation was used to simulate the thermodynamic properties of three binary alloys,Pb-Ag (1:1),Pb-Ag (4:1),and Pb-Ag (9:1).The energy functions,such as excess free energy,cohesive energy,and formation energy,were calculated.The calculated values agree well with the experimental ones.The atomic interactions were analyzed in macroscopic and microcosmic views and both are consistent well. 展开更多
关键词 molecular dynamics energy function generalized embedded atom method Pb-Ag alloy
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MEAM Potential with Angular Dependence for TiAl 被引量:1
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作者 Xiaodong Ni, Xitao Wang, Guoliang Chen (Physics Department, University of Science and Technology Beijing, Beijing 100083, China State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083, China) 《Rare Metals》 SCIE EI CAS CSCD 2001年第1期13-17,共5页
The modified embedded atom method (MEAM) is an empirical extension of the embedded atom method (EAM) that includes angular forces. By fitted to the lattice constants, the cohesive energy, the APE (anti-phase boundary)... The modified embedded atom method (MEAM) is an empirical extension of the embedded atom method (EAM) that includes angular forces. By fitted to the lattice constants, the cohesive energy, the APE (anti-phase boundary) energy, and the vacancy formation energy of TiAl, an accurate MEAM potential is obtained for the TiAl system with L10 structure. The calculation results of the properties of TiAl are in good agreement with experiments and the results of first principle (F.P.) calculations. 展开更多
关键词 embedded atom method TiAl alloy angular dependence potential INTERMETALLICS
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Molecular dynamics simulation on generalized stacking fault energies of FCC metals under preloading stress 被引量:1
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作者 张亮 吕程 +3 位作者 Tieu Kiet 赵星 裴林清 Michal Guillaume 《Chinese Physics B》 SCIE EI CAS CSCD 2015年第8期586-593,共8页
Molecular dynamics(MD) simulations are performed to investigate the effects of stress on generalized stacking fault(GSF) energy of three fcc metals(Cu, Al, and Ni). The simulation model is deformed by uniaxial tension... Molecular dynamics(MD) simulations are performed to investigate the effects of stress on generalized stacking fault(GSF) energy of three fcc metals(Cu, Al, and Ni). The simulation model is deformed by uniaxial tension or compression in each of [111], [11-2], and [1-10] directions, respectively, before shifting the lattice to calculate the GSF curve. Simulation results show that the values of unstable stacking fault energy(γusf), stable stacking fault energy(γsf), and unstable twin fault energy(γutf) of the three elements can change with the preloaded tensile or compressive stress in different directions.The ratio of γsf/γusf, which is related to the energy barrier for full dislocation nucleation, and the ratio of γutf/γusf, which is related to the energy barrier for twinning formation are plotted each as a function of the preloading stress. The results of this study reveal that the stress state can change the energy barrier of defect nucleation in the crystal lattice, and thereby can play an important role in the deformation mechanism of nanocrystalline material. 展开更多
关键词 molecular dynamics embeded atom method generalized stacking fault
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Production of dual species Bose–Einstein condensates of ^(39)K and ^(87)Rb 被引量:1
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作者 Cheng-Dong Mi Khan Sadiq Nawaz +4 位作者 Peng-Jun Wang Liang-Chao Chen Zeng-Ming Meng Lianghui Huang Jing Zhang 《Chinese Physics B》 SCIE EI CAS CSCD 2021年第6期266-274,共9页
We report the production of^(39) K and^(87) Rb Bose–Einstein condensates(BECs) in the lowest hyperfine states |F =1, m_(F) = 1 simultaneously. We collect atoms in bright/dark magneto-optical traps(MOTs) of^(39) K/^(8... We report the production of^(39) K and^(87) Rb Bose–Einstein condensates(BECs) in the lowest hyperfine states |F =1, m_(F) = 1 simultaneously. We collect atoms in bright/dark magneto-optical traps(MOTs) of^(39) K/^(87) Rb to overcome the light-assisted losses of^(39) K atoms. Gray molasses cooling on the D1 line of the^(39) K is used to effectively increase the phase density, which improves the loading efficiency of^(39) K into the quadrupole magnetic trap. Simultaneously, the normal molasses is employed for^(87) Rb. After the microwave evaporation cooling on^(87) Rb in the optically plugged magnetic trap,the atoms mixture is transferred to a crossed optical dipole trap, where the collisional properties of the two species in different combinations of the hyperfine states are studied. The dual species BECs of^(39) K and^(87) Rb are obtained by further evaporative cooling in an optical dipole trap at a magnetic field of 372.6 G with the background repulsive interspecies scattering length a_(KRb)= 34 a_(0)(a_(0) is the Bohr radius) and the intraspecies scattering length a_K= 20.05 a_(0). 展开更多
关键词 atom cooling methods ultracold collisions ultracold gases hyperfine interactions
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MD simulation of a copper rod under thermal shock 被引量:4
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作者 Rong-Hou Xia Xiao-Geng Tian Ya-Peng Shen 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2010年第4期599-604,共6页
In this paper, thermoelastic problem of onedimensional copper rod under thermal shock is simulated using molecular dynamics method by adopting embedded atom method potential. The rod is on axis x, the left outermost s... In this paper, thermoelastic problem of onedimensional copper rod under thermal shock is simulated using molecular dynamics method by adopting embedded atom method potential. The rod is on axis x, the left outermost surface of which is traction free and the right outermost surface is fixed. Free boundary condition is imposed on the outermost surfaces in direction y and z. The left and right ends of the rod are subjected to hot and cold baths, respectively. Temperature, displacement and stress distributions are obtained along the rod at different moments, which are shown to be limited in the mobile region, indicating that the heat propagation speed is limited rather than infinite. This is consistent with the prediction given by generalized thermoelastic theory. From simulation results we find that the speed of heat conduction is the same as the speed of thermal stress wave. In the present paper, the simulations are conducted using the large-scale atomic/molecular massively parallel simulator and completed visualization software. 展开更多
关键词 Embedded atom method potential Molecular dynamics simulation Thermoelastic coupling Thermal stress
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Numerical simulation of flow in Hartmann resonance tube and flow in ultrasonic gas atomizer 被引量:1
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作者 李博 胡国辉 周哲玮 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI 2007年第11期1415-1426,共12页
The gas flow in the Hartmann resonance tube is numerically investigated by the finite volume method based on the Roe solver. The oscillation of the flow is studied with the presence of a needle actuator set along the ... The gas flow in the Hartmann resonance tube is numerically investigated by the finite volume method based on the Roe solver. The oscillation of the flow is studied with the presence of a needle actuator set along the nozzle axis. Numerical results agree well with the theoretical and experimental results available. Numerical results indicate that the resonance mode of the resonance tube will switch by means of removing or adding the actuator. The gas flow in the ultrasonic gas atomization (USGA) nozzle is also studied by the same numerical methods. Oscillation caused by the Hartmann resonance tube structure, coupled with a secondary resonator, in the USGA nozzle is investigated. Effects of the variation of parameters on the oscillation are studied. The mechanism of the transition of subsonic flow to supersonic flow in the USGA nozzle is also discussed based on numerical results. 展开更多
关键词 Hartmann resonance tube spray atomization ultrasonic gas atomization finite volume method roe solver
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Thermodynamic Properties for Polybrominated Dibenzothiophenes by Density Functional Theory 被引量:2
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作者 李加友 柳红霞 +2 位作者 于红霞 王遵尧 王连生 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2009年第6期999-1008,共10页
The thermodynamic properties of 135 polybrominated dibenzothiophenes (PBDTs) in the gaseous state at 298.15 K and 1.013×10^5 Pa, are calculated using the density functional theory (the B3LYP/6-311G^**) wit... The thermodynamic properties of 135 polybrominated dibenzothiophenes (PBDTs) in the gaseous state at 298.15 K and 1.013×10^5 Pa, are calculated using the density functional theory (the B3LYP/6-311G^**) with Gaussian 03. Based on these data, the isodesmic reacflons are designed to calculate the standard enthalpy of formation (△fH^θ) and the standard Gibbs energy of formation (△fG^θ) of PBDTs. The relations of these thermodynamic parameters with the number and positionof bromine subsfituents (NPBS) are discussed, and it is found that there exist good correlations between othermody namic parameters (including heat capacity at constant volume, entropy, enthaipy, free energy, △fH^θ, △fG^θ) and NPBS. Thoe relative stability order of PBDT congeners is proposed theoretically based on the relative magnitude of their △fG^θ. In addition, the values of molar heat capacities at constant pressure (Cp,m) for PBDT c ongelaers are calculated. 展开更多
关键词 polybrominated dibenzothiophenes density functional theory method of position of substituted Br atom thermodynamic parameters relative stability
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Curcumin Extract as a Green Inhibitor of Leaching from Aluminum Cookware at Quasi-Cooking Conditions 被引量:1
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作者 Layla A. Al Juhaiman 《Green and Sustainable Chemistry》 2016年第2期57-70,共14页
Curcumin aqueous extract is used successfully as a green corrosion inhibitor at quasi-cooking conditions (90℃) to inhibit leaching from Aluminum cook wares in solutions containing vegetables or meat. Aluminum cook wa... Curcumin aqueous extract is used successfully as a green corrosion inhibitor at quasi-cooking conditions (90℃) to inhibit leaching from Aluminum cook wares in solutions containing vegetables or meat. Aluminum cook wares were bought from the market from four countries and cut to make the Aluminum samples. Six types of vegetables and three kinds of meat were chosen. Each type of vegetable and meat was used to prepare 30% w/v aqueous solutions. Three methods were used in the present study: Gravimetric method, Atomic Absorption and FTIR. Gravimetric method was applied to determine the leaching rate and the corrosion inhibition efficiency with/without NaCl. The effect of Curcumin concentration, Tab water, immersion time, alloying elements was investigated. There was a good consistency between Gravimetric and Atomic Absorption methods. The adsorption of Curcumin on the aluminum surface was in accordance with Langmuir isotherm. The values of the adsorption constant (K<sub>ads</sub>) and the free energy of adsorption (G<sub>ads</sub>o</sup>) were calculated and discussed. FTIR spectrum indicated that Curcumin coordinated with Al<sup>3+</sup> resulting in the formation of Al<sup>3+</sup>-Curcumin complex on the metal surface. Using a small amount of Curcumin decreased leaching from Aluminum cook wares into food by 60% - 80% depending about the type of food. 展开更多
关键词 Aluminum Leaching CURCUMIN VEGETABLES MEAT Gravimetric method Adsorption Isotherm Atomic Absorption method FTIR
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Dynamics of solitons in Bose-Einstein condensate with time-dependent atomic scattering length 被引量:1
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作者 李画眉 《Chinese Physics B》 SCIE EI CAS CSCD 2006年第10期2216-2222,共7页
The evolution of solitons in Bose-Einstein condensates (BECs) with time-dependent atomic scattering length in an expulsive parabolic potential is studied. Based on the extended hyperbolic function method, we success... The evolution of solitons in Bose-Einstein condensates (BECs) with time-dependent atomic scattering length in an expulsive parabolic potential is studied. Based on the extended hyperbolic function method, we successfully obtain the bright and dark soliton solutions. In addition, some new soliton solutions in this model are found. The results in this paper include some in the literature (Phys. Rev. Lett. 94(2005)050402 and Chin. Phys. Lett. 22(2005) 1855). 展开更多
关键词 Gross-Pitaevskii equation soliton solution time-dependent atomic scattering length extended hyperbolic function method
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A NEW N-BODY POTENTIAL AND ITS APPLICATION
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作者 汤奇恒 王自强 张永伟 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 1996年第4期358-367,共10页
Based on the embedded atom method (EAM) proposed by Daw and Baskes and Johnson's model, this paper constructs a new N-body potential for bcc crystal Mo. The procedure of constructing the new N-body potential can b... Based on the embedded atom method (EAM) proposed by Daw and Baskes and Johnson's model, this paper constructs a new N-body potential for bcc crystal Mo. The procedure of constructing the new N-body potential can be applied to other metals. The dislocation emission from a crack tip has been simulated successfully using molecular dynamics method, the result is in good agreement with the elastic solution. 展开更多
关键词 embedded atom method (EAM) N-body potential dislocation emission molecular dynamics
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Coalescence of heteroclusters Au_(767) and Ag_(767):a molecular-dynamics study
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作者 李国建 王强 +2 位作者 李虎田 王凯 赫冀成 《Chinese Physics B》 SCIE EI CAS CSCD 2008年第9期3343-3349,共7页
This paper studies the coalescence of heteroclusters Au767 and Ag767 by using molecular dynamics with the embedded atom method, where layer atomic energy is employed to describe the potential energy variation of per a... This paper studies the coalescence of heteroclusters Au767 and Ag767 by using molecular dynamics with the embedded atom method, where layer atomic energy is employed to describe the potential energy variation of per atom in different layers along radial direction. The results show that the coalescence is driven by releasing the atomic energy of the coalesced zone. The deformation, which is induced by substitutional and vacancy diffusion during the coalescence, makes the coalesced cluster disorder. If the summation of the thermal energy and the released atomic energy is large enough to keep the disorder state, the clusters form a metastable liquid droplet; otherwise, the clusters coalesce into a solid cluster when the coalesced cluster reaches the equilibrium state, and the coalesced cluster experiences liquid to solid ordering changes during the coalescence of a solid Au767 with a liquid Ag767 and a liquid Au767 with a liquid Ag767. The centre of figure of the cluster system is shifted during the coalescence process, and higher coalescence temperature causes larger shift degree. 展开更多
关键词 molecular dynamics embedded atom method heterocluster COALESCENCE
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Formation Enthalpies of Ce-Th-Yb Calculated with EAM
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作者 师宏伟 欧阳义芳 钟夏平 《Journal of Rare Earths》 SCIE EI CAS CSCD 2005年第S1期468-470,共3页
The parameters of embedded atom method for elements Ce, Th and Yb were determined by fitting the lattice constants, the cohesive energy, the monovacancy formation energy and the bulk modulus of elements. The alloy pot... The parameters of embedded atom method for elements Ce, Th and Yb were determined by fitting the lattice constants, the cohesive energy, the monovacancy formation energy and the bulk modulus of elements. The alloy potential was taken as the form of Johnson′s. The formation enthalpies of Th-Ce, Th-Yb and Ce-Yb binary alloys systems and Ce-Th-Yb ternary alloy were calculated with the present embedded atom potentials. The calculations for binary alloys are in good agreement with the results calculated with Miedema′s theory. As for the ternary alloy, the calculated formation enthalpies are in good agreement with those extrapolated from the formation enthalpies of constitutive binary alloys by Toop′s model. 展开更多
关键词 embedded atom method (EAM) binary alloys ternary alloys formation enthalpy Miedema′s theory
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Atomistic Model of Uranium
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作者 李如松 何彬 张全虎 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2011年第4期405-411,I0003,共8页
The electronic state and potential data of U2 molecules are performed by first principle calculations with B3LYP hybrid exchange-correlation functional, the valence electrons of U atom are treated with the (5s4p3d4f... The electronic state and potential data of U2 molecules are performed by first principle calculations with B3LYP hybrid exchange-correlation functional, the valence electrons of U atom are treated with the (5s4p3d4f)/[3s3p2d2f] contraction basis sets, and the cores are approximated with the relativistic effective core potential. The results show that the ground electronic state is x^9∑g+. The pair potential data are fitted with a Murrell-Sorbie analytical potential function. The U-U embedded atom method (EAM) interatomic potential is determined based on the generalized gradient approximation calculation within the framework of the density functional theory using Perdew-Burke-Ernzerhof exchange-correlation functional at the spin-polarized level. The physical properties, such as the cohesive energy, the lattice constant, the bulk modulus, the shear modulus, the sc/fec relative energy, the hep/fce rela- tive energy, the shear modulus and the monovacaney formation energy are used to evaluate the EAM potential parameters. The U-U pair potential determined by the first principle calculations is in agreement with that defined by the EAM potential parameters. The EAM calculated formation energy of the monovacancy in the fee structure is also found to be in close agreement with DFT calculation. 展开更多
关键词 First principles Embedded atom method MULTIPLICITY Molecular dynamics
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Enthalpies of Formation of Noble Metal Binary Alloys Bearing Rh or Ir
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作者 YifangOUYANG HongmeiCHEN XiapingZHONG 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2003年第3期243-246,共4页
The modified embedded atom method proposed by authors has been applied to calculating the enthalpies of formation of random alloys and the ordered intermetallic compounds for noble metal binary systems bearing Rh or I... The modified embedded atom method proposed by authors has been applied to calculating the enthalpies of formation of random alloys and the ordered intermetallic compounds for noble metal binary systems bearing Rh or Ir. The present results are in good agreement with those of Miedema theory, available experiments and the first-principles quantum mechanics calculations. The present results indicate that Cu-Rh, Cu-lr, Ag-Rh, Ag-lr, Au-Rh, Au-lr, Pd-Rh and Pd-lr systems are repulsive, however, IMi-Rh, Ni-lr, Pt-lr, Pt-Rh and Rh-lr systems form solid solutions and Ni-Rh, Ni-lr and Pt-Rh show ordering tendency. 展开更多
关键词 Modified embedded atom method Enthalpy of formation Binary alloy
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EAM Analysis of the Lattice Parameter Effect in Order-Disorder Transformation
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作者 Timoth■e Nsongo, Xiaodong Ni, Guoliang Chen State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083, China Faculty of Science, Physics Department, P. O. Box 69, Brazzaville (CONGO) Applied Scie 《Journal of University of Science and Technology Beijing》 CSCD 2001年第3期189-194,共6页
The embedded atom method (EAM) was used to theoretically analyze the effect of the lattice parameter variation on the order-disorder transformation in binary alloys. Based on EAM, it is found that only one kind of ord... The embedded atom method (EAM) was used to theoretically analyze the effect of the lattice parameter variation on the order-disorder transformation in binary alloys. Based on EAM, it is found that only one kind of order-disorder transition (second-order transition) exists for AB alloy. Three groups of order-disorder transformation can be observed for the A(3)B or AB(3) compounds. For group I, the order-disorder is a completely first-order transition. For group II, the order-disorder transformation is a classical first-order transition. For group III, the order-disorder transformation is found to be a second-order transition. The lattice parameter variations have a significant effect on E-2 coefficient, which is related to the ordering energy. These results are in good agreement with experiments. 展开更多
关键词 order-disorder transformation embedded atom method (EAM) phase transformation binary alloy
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