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Accelerating Hartree-Fock Self-consistent Field Calculation on C86/DCU Heterogenous Computing Platform
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作者 Ji Qi Huimin Zhang +1 位作者 Dezun Shan Minghui Yang 《Chinese Journal of Chemical Physics》 2025年第1期81-94,I0056,共15页
In this study,we investigate the ef-ficacy of a hybrid parallel algo-rithm aiming at enhancing the speed of evaluation of two-electron repulsion integrals(ERI)and Fock matrix generation on the Hygon C86/DCU(deep compu... In this study,we investigate the ef-ficacy of a hybrid parallel algo-rithm aiming at enhancing the speed of evaluation of two-electron repulsion integrals(ERI)and Fock matrix generation on the Hygon C86/DCU(deep computing unit)heterogeneous computing platform.Multiple hybrid parallel schemes are assessed using a range of model systems,including those with up to 1200 atoms and 10000 basis func-tions.The findings of our research reveal that,during Hartree-Fock(HF)calculations,a single DCU ex-hibits 33.6 speedups over 32 C86 CPU cores.Compared with the efficiency of Wuhan Electronic Structure Package on Intel X86 and NVIDIA A100 computing platform,the Hygon platform exhibits good cost-effective-ness,showing great potential in quantum chemistry calculation and other high-performance scientific computations. 展开更多
关键词 Quantum chemistry self-consistent field HARTREE-FOCK Electron repulsion inte-grals Heterogenous parallel computing C86/deep computing unit
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Texture adjustment approach of magnesium alloys via variable strain path calculated by an integrated finite element-viscoplastic self-consistent model
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作者 Wenjie Wu Wenzhen Chen +4 位作者 Xiaoyu Wang Wenke Wang Wencong Zhang Xinhua Liu Hyoung Seop Kim 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2024年第17期15-31,共17页
An integrated calculated approach based on weakly coupled finite element(FEM)-viscoplastic selfconsistent(VPSC)model was established to simulate the texture evolution during the variable strain path extrusion process ... An integrated calculated approach based on weakly coupled finite element(FEM)-viscoplastic selfconsistent(VPSC)model was established to simulate the texture evolution during the variable strain path extrusion process of magnesium alloys.The spiral die extrusion(SDE)process with additional circumferential shear deformation was applied to investigate the effect of path control on texture adjustment and verify the accuracy of the model.The results indicated that the additional spiral shear resulting from the overall inclined flow path effectively reduced the intensity of the{0002}//ED fiber texture by suppressing basal slip activation in the core area,while the local shear deformation along the spiral equal channel strain path led to the formation of an inclined{0002}//ND plane texture on the side.Using the modified Hall-Petch relationship,the correlation between texture and yield strength was quantified.Specifically,the weakening of the texture effectively suppressed{10-12}tensile twinning,which compensated for the deficiency of compressive yield strength without significantly sacrificing tensile yield strength,and thus improved the tension-compression asymmetry.Furthermore,the strongly inclined{0002}//ND plane texture inhibited the widespread activation of basal slip during tensile yielding,thereby enhancing the yield strength. 展开更多
关键词 Integrated calculated approach Strain path control Texture adjustment Spiral die extrusion Viscoplastic self-consistent
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Numerical Study of Two Opposing Weak Polyelectrolyte Brushes by the Self-consistent Field Theory
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作者 Bei-Ning Wang Huan-Da Ding +1 位作者 Zhi-Kuan Chen Chao-Hui Tong 《Chinese Journal of Polymer Science》 SCIE EI CAS CSCD 2024年第11期1668-1678,I0007,共12页
The self-consistent field theory(SCFT)was employed to numerically study the interaction and interpenetration between two opposing weak polyelectrolyte(PE)brushes formed by grafting weak PE chains onto the surfaces of ... The self-consistent field theory(SCFT)was employed to numerically study the interaction and interpenetration between two opposing weak polyelectrolyte(PE)brushes formed by grafting weak PE chains onto the surfaces of two long and parallel columns with rectangularshaped cross-section immersed in a salty aqueous solution.The dependences of the brush heights and the average degree of ionization on various system parameters were also investigated.When the brush separation is relatively large compared with the unperturbed brush height,the degree of interpenetration between the two opposing PE brushes was found to increase with increasing grafting density and bulk degree of ionization.The degree of interpenetration also increases with the bulk salt concentration in the osmotic brush regime.Numerical results further revealed that,at a brush separation comparable to the unperturbed brush height,the degree of interpenetration does not increase further with increasing bulk degree of ionization,bulk salt concentration in the osmotic regime and grafting density.The saturation of the degree of interpenetration with these system parameters indicates that the grafted PE chains in the gap between the two columns retract and tilt in order to reduce the unfavorable electrostatic and steric repulsions between the two opposing PE brushes.Based on salt ion concentrations at the midpoint between the two opposing brushes,a quantitative criterion in terms of the unperturbed brush height and Debye screening length was established to determine the threshold value of the brush separation beyond which they are truly independent from each other. 展开更多
关键词 POLYELECTROLYTE Polymer brush self-consistent field theory
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Conservation laws of some soliton equations with self-consistent sources
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作者 李琪 张大军 陈登远 《Journal of Shanghai University(English Edition)》 CAS 2011年第3期157-165,共9页
Infinitely many conservation laws for some (1+1)-dimension soliton hierarchy with self-consistent sources are constructed from their corresponding Lax pairs directly. Three examples are given. Besides, infinitely m... Infinitely many conservation laws for some (1+1)-dimension soliton hierarchy with self-consistent sources are constructed from their corresponding Lax pairs directly. Three examples are given. Besides, infinitely many conservation laws for Kadomtsev-Petviashvili (KP) hierarchy with self-consistent sources are obtained from the pseudo-differential operator and the Lax pair. 展开更多
关键词 Ablowitz-Kaup-Newell-Segur (AKNS) hierarchy with self-consistent sources Kaup-Newell (KN) hierarchy with self-consistent sources Ablowitz-Ladik (AL) hierarchy with self-consistent sources Kadomtsev-Petviashvili (KP) hierarchy with self-consistent sources conservation laws
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Solving Non-Isospectral mKdV Equation and Sine-Gordon Equation Hierarchies with Self-Consistent Sources via Inverse Scattering Transform 被引量:2
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作者 李琪 张大军 陈登远 《Communications in Theoretical Physics》 SCIE CAS CSCD 2010年第8期219-228,共10页
N-soliton solutions of the hierarchy of non-isospectral mKdV equation with self-consistent sources andthe hierarchy of non-isospectral sine-Gordon equation with self-consistent sources are obtained via the inverse sca... N-soliton solutions of the hierarchy of non-isospectral mKdV equation with self-consistent sources andthe hierarchy of non-isospectral sine-Gordon equation with self-consistent sources are obtained via the inverse scatteringtransform. 展开更多
关键词 the non-isospectral mKdV equation with self-consistent sources the non-isospectral sine-Gordon equation with self-consistent sources the inverse scattering transform exact solutions
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Two new integrable couplings of the soliton hierarchies with self-consistent sources 被引量:7
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作者 夏铁成 《Chinese Physics B》 SCIE EI CAS CSCD 2010年第10期49-56,共8页
A kind of integrable coupling of soliton equations hierarchy with self-consistent sources associated with s/(4) has been presented (Yu F J and Li L 2009 Appl. Math. Comput. 207 171; Yu F J 2008 Phys. Lett. A 372 6... A kind of integrable coupling of soliton equations hierarchy with self-consistent sources associated with s/(4) has been presented (Yu F J and Li L 2009 Appl. Math. Comput. 207 171; Yu F J 2008 Phys. Lett. A 372 6613). Based on this method, we construct two integrable couplings of the soliton hierarchy with self-consistent sources by using the loop algebra sl(4). In this paper, we also point out that there are some errors in these references and we have corrected these errors and set up new formula. The method can be generalized to other soliton hierarchy with self-consistent sources. 展开更多
关键词 TC hierarchy generalized Burgers hierarchy self-consistent sources integrable couplings loop algebra
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EXTENSION OF COMBINED SELF-CONSISTENT AND MORI-TANAKA APPROACH TO EVALUATION OF ELASTOPLASTIC PROPERTY OF PARTICULATE COMPOSITES 被引量:5
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作者 Xianghe Peng Ning Hu +1 位作者 Xuesong Long Hengwei Zheng 《Acta Mechanica Solida Sinica》 SCIE EI CSCD 2013年第1期71-82,共12页
The combined self-consistent and Mori-Tanaka approach proposed for the evaluation of the effective elastic property of particulate composites is extended to evMuate the effective elastoplastic property of particulate ... The combined self-consistent and Mori-Tanaka approach proposed for the evaluation of the effective elastic property of particulate composites is extended to evMuate the effective elastoplastic property of particulate composites. Suppose there are sufficient identical particle inclusions with total volume fraction c in a representative volume element (RVE) of a particulate composite, these inclusions are separated into two groups, with volume fractions (1 -A-1)c and c/A over the RVE, respectively. We assume that the first group of inclusions has already been embedded in the original matrix to form a fictitious matrix, and the RVE of the composite consists of the fictitious matrix and the second group of particle inclusions. The property of the fictitious matrix is determined by the conventional self-consistent scheme, while the effective elastoplastic property of the composite is determined by the conventional Mori-Tanaka scheme. Analysis shows that, the conventional Mori-Tanaka scheme and self-consistent scheme can be obtained as the two limit cases of the extended approach as A = 1 and A = c~, respectively. The constitutive behavior of the inclusions in either Group I or Group II is identical, indicating the consistency in the description of the constitutive behavior in the two steps. ~klrthermore, the effective elastoplastic behavior of some typical particulate composites is analyzed, and the satisfactory agreement between the computational and experimental results demonstrates the validity of the extended approach. The introduced A can serve reasonably as a parameter, which is related to the actual property of composites and can be identified by experiments, for a more accurate evaluation of the effective elastoplastic property of particulate composites. 展开更多
关键词 particulate composite elastoplasticity effective property combined self-consistent and Mori-Tanaka approach
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A New Integrable Couplings of Classical-Boussinesq Hierarchy with Self-Consistent Sources 被引量:3
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作者 葛健芽 夏铁成 《Communications in Theoretical Physics》 SCIE CAS CSCD 2010年第7期1-6,共6页
A kind of integrable couplings of soliton equations hierarchy with self-consistent sources associated with sl(4) is presented by Yu. Based on this method, we construct a new integrable couplings of the classical-Bou... A kind of integrable couplings of soliton equations hierarchy with self-consistent sources associated with sl(4) is presented by Yu. Based on this method, we construct a new integrable couplings of the classical-Boussinesq hierarchy with self-consistent sources by using of loop algebra sl(4). In this paper, we also point out that there exist some errors in Yu's paper and have corrected these errors and set up new formula. The method can be generalized other soliton hierarchy with self-consistent sources. 展开更多
关键词 the classical-Boussinesq hierarchy self-consistent sources integrable couplings loop algebra
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On Coupled KdV Equations with Self-consistent Sources 被引量:2
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作者 HUANG Ye-Hui WU Hong-Xia +1 位作者 XIE Xi ZENG Yun-Bo 《Communications in Theoretical Physics》 SCIE CAS CSCD 2008年第5期1091-1100,共10页
The coupled Korteweg-de Vries (CKdV) equation with self-consistent sources (CKdVESCS) and its Lax representation are derived. We present a generalized binary Darboux transformation (GBDT) with an arbitrary time-... The coupled Korteweg-de Vries (CKdV) equation with self-consistent sources (CKdVESCS) and its Lax representation are derived. We present a generalized binary Darboux transformation (GBDT) with an arbitrary time- dependent function for the CKdVESCS as well as the formula for the N-times repeated GBDT. This GBDT provides non-auto-Biicklund transformation between two CKdVESCSs with different degrees of sources and enables us to construct more generM solutions with N arbitrary t-dependent functions. We obtain positon, negaton, complexiton, and negaton- positon solutions of the CKdVESCS. 展开更多
关键词 coupled KdV equation with self-consistent sources generalized binary Darboux transformation POSITON NEGATON COMPLEXITON
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Integrable Coupling System of JM Equations Hierarchy with Self-Consistent Sources 被引量:2
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作者 于发军 李丽 《Communications in Theoretical Physics》 SCIE CAS CSCD 2010年第1期6-12,共7页
We propose a systematic method for generalizing the integrable couplings of soliton eqhations hierarchy with self-consistent sources associated with s/(4). The JM equations hierarchy with self-consistent sources is ... We propose a systematic method for generalizing the integrable couplings of soliton eqhations hierarchy with self-consistent sources associated with s/(4). The JM equations hierarchy with self-consistent sources is derived. Furthermore, an integrable couplings of the JM soliton hierarchy with self-consistent sources is presented by using of the loop algebra sl(4). 展开更多
关键词 JM equations hierarchy self-consistent sources integrable couplings
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CONSISTENCY BETWEEN INDEPENDENCE THEOREMS AND GENERALIZED SELF-CONSISTENT METHOD 被引量:1
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作者 杜丹旭 郑泉水 高蕴昕 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 1997年第4期355-365,共11页
Recently Zheng & Hwang established a series of independence theorems concerning with planar effective elastic properties. It is manifested that the estimation of the effective elastic properties of microcracked so... Recently Zheng & Hwang established a series of independence theorems concerning with planar effective elastic properties. It is manifested that the estimation of the effective elastic properties of microcracked solids through the generalized self-consistent method (GSCM) contradicts with these independence theorems. In this paper it is shown that such contradiction is actually caused by the approximate algorithm adopted, while the exact solution of GSCM is consistent with these rigorously established independence theorems. Since only an approximate algorithm in GCSM is available in dealing with problems involving non-circular inclusions or holes, an intrinsic GSCM is proposed, which can be performed based on an approximate algorithm and the corresponding estimations are consistent with the independence theorems. 展开更多
关键词 intrinsic Generalised self-consistent Method INDEPENDENCE energy equivalence effective properties
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A new six-component super soliton hierarchy and its self-consistent sources and conservation laws 被引量:1
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作者 魏含玉 夏铁成 《Chinese Physics B》 SCIE EI CAS CSCD 2016年第1期394-399,共6页
A new six-component super soliton hierarchy is obtained based on matrix Lie super algebras. Super trace identity is used to furnish the super Hamiltonian structures for the resulting nonlinear super integrable hierarc... A new six-component super soliton hierarchy is obtained based on matrix Lie super algebras. Super trace identity is used to furnish the super Hamiltonian structures for the resulting nonlinear super integrable hierarchy. After that, the self- consistent sources of the new six-component super soliton hierarchy are presented. Furthermore, we establish the infinitely many conservation laws for the integrable super soliton hierarchy. 展开更多
关键词 super Hamiltonian structures self-consistent sources conservation laws Fermi variable
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A Self-Consistent Model on Cylindrical Monopole Plasma Antenna Excited by Surface Wave Based on the Maxwell-Boltzmann Equation 被引量:2
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作者 Junwei Lv Yingsong Li Zili Chen 《Journal of Electromagnetic Analysis and Applications》 2011年第8期297-304,共8页
The paper analyzes the motion of electron in plasma antenna and the distribution of electromagnetic field power around the plasma antenna, and proposes a self-consistent model according to the structure of cylindrical... The paper analyzes the motion of electron in plasma antenna and the distribution of electromagnetic field power around the plasma antenna, and proposes a self-consistent model according to the structure of cylindrical monopole plasma antenna excited by surface wave;calculation of the model is based on Maxwell-Boltzmann equation and gas molecular dynamics theory. The calculation results show that this method can reflect the relationships between the external excitation power, gas pressure, discharge current and the characteristic of plasma. It is an accurate method to predicate and calculate the parameters of plasma antenna. 展开更多
关键词 CYLINDRICAL MONOPOLE Plasma Antenna self-consistent Mode Surface Wave Maxwell-Boltzmann Equation
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Self-consistent parabolized stability equation(PSE) method for compressible boundary layer 被引量:1
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作者 Yongming ZHANG Caihong SU 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI CSCD 2015年第7期835-846,共12页
The parabolized stability equation (PSE) method has been proven to be a useful and convenient tool for the investigation of the stability and transition problems of boundary layers. However, in its original formulat... The parabolized stability equation (PSE) method has been proven to be a useful and convenient tool for the investigation of the stability and transition problems of boundary layers. However, in its original formulation, for nonlinear problems, the complex wave number of each Fourier mode is determined by the so-called phase-locked rule, which results in non-self-consistency in the wave numbers. In this paper, a modification is proposed to make it self-consistent. The main idea is that, instead of allowing wave numbers to be complex, all wave numbers are kept real, and the growth or decay of each mode is simply manifested in the growth or decay of the modulus of its shape function. The validity of the new formulation is illustrated by comparing the results with those from the corresponding direct numerical simulation (DNS) as applied to a problem of compressible boundary layer with Mach number 6. 展开更多
关键词 parabolized stability equation (PSE) boundary layer direct numericalsimulation (DNS) self-consistent
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The Self-Consistent Nonlinear Theory of Charged Particle Beam Acceleration by Slowed Circularly Polarized Electromagnetic Waves 被引量:1
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作者 孔令宝 王虹宇 +1 位作者 侯志灵 金海波 《Plasma Science and Technology》 SCIE EI CAS CSCD 2013年第12期1174-1177,共4页
The relativistic interaction of charged particle beams with a circularly polarized electromagnetic wave propagating along a uniform guiding magnetic field in the tunneling of a dielectric medium is analyzed. The accel... The relativistic interaction of charged particle beams with a circularly polarized electromagnetic wave propagating along a uniform guiding magnetic field in the tunneling of a dielectric medium is analyzed. The acceleration mechanism and a self-consistent nonlinear theory are presented for the interaction of relativistic charged particle beams with electromagnetic waves. Numerical results show that the beam particle can be efficiently accelerated in the interaction process. 展开更多
关键词 charged particle acceleration slowed circular electromagnetic wave self-consistent nonlinear equation guiding magnetic field
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Self-consistent analysis of double-δ- doped InA1As/InGaAs/InP HEMTs 被引量:1
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作者 李东临 曾一平 《Chinese Physics B》 SCIE EI CAS CSCD 2006年第11期2735-2741,共7页
We have carried out a theoretical study of double-5-doped InAlAs/InGaAs/InP high electron mobility transistor (HEMT) by means of the finite differential method. The electronic states in the quantum well of the HEMT ... We have carried out a theoretical study of double-5-doped InAlAs/InGaAs/InP high electron mobility transistor (HEMT) by means of the finite differential method. The electronic states in the quantum well of the HEMT are calculated self-consistently. Instead of boundary conditions, initial conditions are used to solve the Poisson equation. The concentration of two-dimensional electron gas (2DEG) and its distribution in the HEMT have been obtained. By changing the doping density of upper and lower impurity layers we find that the 2DEG concentration confined in the channel is greatly affected by these two doping layers. But the electrons depleted by the Schottky contact are hardly affected by the lower impurity layer. It is only related to the doping density of upper impurity layer. This means that we can deal with the doping concentrations of the two impurity layers and optimize them separately. Considering the sheet concentration and the mobility of the electrons in the channel, the optimized doping densities are found to be 5 × 10^12 and 3× 10^12 cm^-2 for the upper and lower impurity layers, respectively, in the double-5-doped InAlAs/InGaAs/InP HEMTs. 展开更多
关键词 two-dimensional electron gas high electron mobility transistor self-consistent calculation InAlAs/InGaAs heterostructure
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Scattering of Solitons of Modified KdV Equation with Self-consistent Sources 被引量:1
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作者 ZHANG Da-Jun WU Hua 《Communications in Theoretical Physics》 SCIE CAS CSCD 2008年第4期809-814,共6页
This paper investigates in detail the dynamics of the modified KdV equation with self-consistent sources, including characteristics of one-soliton, scattering conditions and phase shifts of two solitons, degenerate ca... This paper investigates in detail the dynamics of the modified KdV equation with self-consistent sources, including characteristics of one-soliton, scattering conditions and phase shifts of two solitons, degenerate case of two solitons and "ghost" solitons, etc. Co-moving coordinate frames are employed in asymptotic analysis. 展开更多
关键词 modified kdV equation with self-consistent source soliton scattering
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Self-consistent Sources and Conservation Laws for Sup er-Geng Equation Hierarchy 被引量:1
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作者 WEI Han-yu CUI Zhong-yuan XIA Tie-cheng 《Chinese Quarterly Journal of Mathematics》 2016年第2期201-210,共10页
Based on the matrix Lie super algebra and supertrace identity, the integrable super-Geng hierarchy with self-consistent is established. Furthermore, we establish the infinitely many conservation laws for the integrabl... Based on the matrix Lie super algebra and supertrace identity, the integrable super-Geng hierarchy with self-consistent is established. Furthermore, we establish the infinitely many conservation laws for the integrable super-Geng hierarchy. The methods derived by us can be generalized to other nonlinear equation hierarchies. 展开更多
关键词 supertrace identity self-consistent sources conservation laws super-Geng hierarchy
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A microstructure-based analysis of cyclic plasticity of pearlitic steels with Hill's self-consistent scheme incorporating general anisotropic Eshelby tensor 被引量:2
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作者 Xuesong Long Xianghe Peng Wenli Pi 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2008年第1期91-99,共9页
A pearlitic steel is composed of numerous pearlitic colonies with random orientations, and each colony consists of many parallel lamellas of ferrite and cementite. The constitutive behavior of this kind of materials m... A pearlitic steel is composed of numerous pearlitic colonies with random orientations, and each colony consists of many parallel lamellas of ferrite and cementite. The constitutive behavior of this kind of materials may involve both inherent anisotropy and plastic deformation induced anisotropy. A description of the cyclic plasticity for this kind of dual-phase materials is proposed by use of a microstructure-based constitutive model for a pearlitic colony, and the Hill's self-consistent scheme incorporating anisotropic Eshelby tensor for ellipsoidal inclusions. The corresponding numerical algorithm is developed. The responses of pearlitic steel BS 11 and single-phase hard-drawn copper subjected to asymmetrically cyclic loading are analyzed. The analytical results agree very well with experimental ones. Compared with the results using isotropic Eshelby tensor, it is shown that the isotropic approximation can provide acceptable overall responses in a much simpler way. 展开更多
关键词 Pearlitic steel Hill's self-consistent scheme Eshelby tensor Cyclic plasticity Microstructure-basedanalysis
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Study on the Deformation Behavior of Mg-Gd-Y-Zn-Mn Wrought Magnesium Alloys by Visco-plastic Self-consistent Modeling 被引量:1
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作者 WANG Yuye ZHANG Junfa +5 位作者 WANG Shiwei KANG Jing MENG Jiajie WANG Yanbo XU Yuling ZHOU Haitao 《上海航天(中英文)》 CSCD 2022年第1期77-83,136,共8页
The plastic deformation behavior of new Mg-Gd-Y-Zn-Mn magnesium alloys gains great necessity to clarify and understand the mechanism deeply. In the present work,the tensile mechanical property test and visco-plastic s... The plastic deformation behavior of new Mg-Gd-Y-Zn-Mn magnesium alloys gains great necessity to clarify and understand the mechanism deeply. In the present work,the tensile mechanical property test and visco-plastic self-consistent (VPSC) model are used to investigate the activities of deformation modes of VW84M and VW94M magnesium alloys during the tensile deformation. The results show that the mechanical properties of the above extruded alloys are similar but VW94M has higher strength than VW84M after the same aging process. Compared with the extruded alloys,the as-aged alloys have significantly higher activation of pyramidal slip at the later stage of plastic deformation. In addition,the as-aged VW94M alloy with higher strength has the largest activity of pyramidal slip. In summary,the addition of Gd increases the critical resolved shear stress (CRSS)in each slip system of VW94M,while the increase in the strength and the decrease in the elongation of as-aged alloys are associated with the significant activation of pyramidal slip. 展开更多
关键词 Mg-RE alloy wrought magnesium alloy visco-plastic self-consistent(VPSC)model deformation behavior
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