In order to understand the fundamentals of the chemical mechanical polishing（CMP） material removal mechanism,the indentation depth of a slurry particle into a wafer surface is determined using the in situ nanomechan...In order to understand the fundamentals of the chemical mechanical polishing（CMP） material removal mechanism,the indentation depth of a slurry particle into a wafer surface is determined using the in situ nanomechan-ical testing system tribo-indenter by Hysitron.It was found that the removal mechanism in CMP is most probably a molecular scale removal theory.Furthermore,a comprehensive mathematical model was modified and used to pinpoint the effects of wafer/pad relative velocity,which has not been modeled previously.The predicted results based on the current model are shown to be consistent with the published experimental data.Results and analysis may lead to further understanding of the microscopic removal mechanism at the molecular scale in addition to its underlying theoretical foundation.展开更多
Silicon/carbon composites,which integrate the high lithium storage performance of silicon with the exceptional mechanical strength and conductivity of carbon,will replace the traditional graphite electrodes for high-e...Silicon/carbon composites,which integrate the high lithium storage performance of silicon with the exceptional mechanical strength and conductivity of carbon,will replace the traditional graphite electrodes for high-energy lithium-ion batteries.Various strategies have been designed to synthesize silicon/carbon composites for tackling the issues of anode pulverization and poor stability in the anodes,thereby improving the lithium storage ability.The effect of the regulation method at each scale on the final negative electrode performance remains unclear.However,it has not been fully clarified how the regulation methods at each scale influence the final anode performance.This review will categorize the materials structure into three scales:molecular scale,nanoscale,and microscale.First,the review will examine modification methods at the molecular scale,focusing on the interfacial bonding force between silicon and carbon.Next,it will summarize various nanostructures and special shapes in the nanoscale to explore the construction of silicon/carbon composites.Lastly,the review will provide an analysis of microscale control approaches,focusing on the formation of composite particle with micron size and the utilization of micro-Si.This review provides a comprehensive overview of the multi-scale design of silicon/carbon composite anode materials and their optimization strategies to enhance the performance of lithium-ion batteries.展开更多
This paper investigates a novel molecular scale material removal mechanism in chemical mechanical polishing (CMP) by incorporating the order-of-magnitude calculations,particle adhesion force,defect of wafer,thickness ...This paper investigates a novel molecular scale material removal mechanism in chemical mechanical polishing (CMP) by incorporating the order-of-magnitude calculations,particle adhesion force,defect of wafer,thickness of newly formed oxidized layer,and large deformation of pad/particle not discussed by previous analysis. The theoretical analysis and experimental data show that the indentation depth,scratching depth and polishing surface roughness are on the order of molecular scale or less. There-fore,this novel mechanism has gained the support from wide order-of-magnitude calculations and experimental data. In addition,with the decrease in the particle size,the molecular scale removal mechanism is plausibly one of the most promising removal mechanisms to clarify the CMP polishing process. The results are useful to substantiating the molecular-scale mechanism of the CMP material removal in addition to its underlying theoretical foundation.展开更多
In order to understand lubrication mechanism at the nanoscale, researchers have used many physical experimental approaches, such as surface force apparatus, atomic force microscopy and ball-on-disk tribometer. The res...In order to understand lubrication mechanism at the nanoscale, researchers have used many physical experimental approaches, such as surface force apparatus, atomic force microscopy and ball-on-disk tribometer. The results show that the variation rules of the friction force, film thicknessand viscosity of the lubricant at the nanoscale are different from elastohydrodynamic lubrication （EHL）. It is speculated that these differences are attributed to the special arrangement of the molecules at the nanoscale. However, it is difficult to obtain the molecular orientation and distribution directly from the lubricant molecules in these experiments. In recent years, more and more attention has been paid to use new techniques to overcome the shortcomings of traditional experiments, including various spectral methods. The most representative achievements in the experimental research of molecular arrangement are reviewed in this paper： The change of film structure of a liquid crystal under confinement has been obtained using X-ray method. The molecular orientation change of lubricant films has been observed using absorption spectroscopy. Infrared spectroscopy has been used to measure the anisotropy of molecular orientation in the contact region when the lubricant film thickness is reduced to a few tens of nanometers. In situ Raman spectroscopy has been performed to measure the molecular orientation of the lubricant film semi-quantitatively. These results prove that confinement and shear in the contact region can change the arrangement of lubricant molecules. As a result, the lubrication characteristics are affected. The shortages of these works are also discussed based on practicable results. Further work is needed to separate the information of the solid-liquid interface from the bulk liquid film.展开更多
The aim of this article was to provide a systematic method to perform molecular dynamics simulotion or evaluation for nano-scale interfacial friction behavior between two kinds of materials in MEMS design. Friction is...The aim of this article was to provide a systematic method to perform molecular dynamics simulotion or evaluation for nano-scale interfacial friction behavior between two kinds of materials in MEMS design. Friction is an important factor affecting the performance and reliability of MEMS. The model of the nano-scale interracial friction behavior between two kinds of materials was presented based on the Newton＇ s equations of motion. The Morse potential function was selected for the model. The improved Verlet algorithm was employed to resolve the model, the atom trajectories and the law of the interfacial friction behavior. Comparisons with experimental data in other paper confirm the validity of the model. Using the model it is possible to simulate or evaluate the importance of different factors for designing of the nano-scale interfacial friction behavior between two kinds of materials in MEMS.展开更多
The kinetics of complex reaction systems were studied on molecular level with the combined method of Monte Carlo simulation and Structural Oriented Lumping by focusing on deep catalytic cracking （DCC） process, the m...The kinetics of complex reaction systems were studied on molecular level with the combined method of Monte Carlo simulation and Structural Oriented Lumping by focusing on deep catalytic cracking （DCC） process, the model parameters were optimized by means of routine analytic data of a DCC unit. A model was established to transform the feedstock of the complex reaction systems such as DCC to 1000-10000 pseudo-molecules with the Monte Carlo simulation and every molecule was expressed by 19 attributes. The results of model simulation showed that these pseudo-molecules reflected the characteristics of feedstock very well and their average properties gave a good agreement with the plant data.展开更多
The static and dynamic properties of a system of end-grafted flexible ring polymer chains grafted to a flat substrate and exposed to a good solvent are studied by using a molecular dynamics method. The monomers are de...The static and dynamic properties of a system of end-grafted flexible ring polymer chains grafted to a flat substrate and exposed to a good solvent are studied by using a molecular dynamics method. The monomers are described by a coarse-grained bead-spring model. Varying the grafting density p and the degree of polymerization or chain length N, we obtain the density profiles of monomers, study the structural properties of the chain （radius of gyration, bond orientational parameters, etc.）, and also present the dynamic characteristics such as chain energy and bond force. Compared with a linear polymer brush, the ring polymer brush exhibits different static and dynamic properties for moderate or short chain length, while it behaves like linear polymer brush in the regime of long chain length.展开更多
According to the scaling idea of local slope, we investigate numerically and analytically anomalous dynamic scaling behaviour of （1＋ 1）-dimensional growth equation for molecular-beam epitaxy. The growth model inclu...According to the scaling idea of local slope, we investigate numerically and analytically anomalous dynamic scaling behaviour of （1＋ 1）-dimensional growth equation for molecular-beam epitaxy. The growth model includes the linear molecular-beam epitaxy （LMBE） and the nonlinear Lai-Das Sarma-Villain （LDV） equations. The anomalous scaling exponents in both the LMBE and the LDV equations are obtained, respectively. Numerical results are consistent with the corresponding analytical predictions.展开更多
We formulate a macroscopic particle modeling analysis of metallic materials (aluminum and copper, etc.) based on theoretical energy and atomic geome<span>tries derivable from their interatomic potential. In fact...We formulate a macroscopic particle modeling analysis of metallic materials (aluminum and copper, etc.) based on theoretical energy and atomic geome<span>tries derivable from their interatomic potential. In fact, particles in thi</span>s framework are presenting a large mass composed of huge collection of atoms and are interacting with each other. We can start from cohesive energy of metallic atoms and basic crystalline unit (e.g. face-centered cubic). Then, we can reach to interparticle (macroscopic) potential function which is presented by the analytical equation with terms of exponent of inter-particle distance, like a Lennard-Jones potential usually used in molecular dynamics simulation. Equation of motion for these macroscopic particles has dissipative term and fluctuation term, as well as the conservative term above, in order to express finite temperature condition. First, we determine the parameters needed in macroscopic potential function and check the reproduction of mechanical behavior in elastic regime. By using the present framework, we are able to carry out uniaxial loading simulation of aluminum rod. The method can also reproduce Young’s modulus and Poisson’s ratio as elastic behavior, though the result shows the dependency on division number of particles. Then, we proceed to try to include plasticity in this multi-scale framework. As a result, a realistic curve of stress-strain relation can be obtained for tensile and compressive loading and this new and simple framework of materials modeling has been confirmed to have certain effectiveness to be used in materials simulations. We also assess the effect of the order of loadings in opposite directions including yield and plastic states and find that an irreversible behavior depends on different response of the particle system between tensile and compressive loadings.展开更多
基金Project supported by the National Natural Science Foundation of China(No.51005102)the Natural Science Foundation of Jiangsu Province in China(No.BK2004020)the Fundamental Research Funds for the Central Universities(No.JUSRP10909)
文摘In order to understand the fundamentals of the chemical mechanical polishing（CMP） material removal mechanism,the indentation depth of a slurry particle into a wafer surface is determined using the in situ nanomechan-ical testing system tribo-indenter by Hysitron.It was found that the removal mechanism in CMP is most probably a molecular scale removal theory.Furthermore,a comprehensive mathematical model was modified and used to pinpoint the effects of wafer/pad relative velocity,which has not been modeled previously.The predicted results based on the current model are shown to be consistent with the published experimental data.Results and analysis may lead to further understanding of the microscopic removal mechanism at the molecular scale in addition to its underlying theoretical foundation.
基金funded by the Research Fund of State Key Laboratory of Mesoscience and Engineering (MESO-23-T03)the National Natural Science Foundation (22278423)+1 种基金the National Key Research and Development Program of China (2022YFB3805602)the Science Foundation of China University of Petroleum,Beijing (2462021QNXZ007)。
文摘Silicon/carbon composites,which integrate the high lithium storage performance of silicon with the exceptional mechanical strength and conductivity of carbon,will replace the traditional graphite electrodes for high-energy lithium-ion batteries.Various strategies have been designed to synthesize silicon/carbon composites for tackling the issues of anode pulverization and poor stability in the anodes,thereby improving the lithium storage ability.The effect of the regulation method at each scale on the final negative electrode performance remains unclear.However,it has not been fully clarified how the regulation methods at each scale influence the final anode performance.This review will categorize the materials structure into three scales:molecular scale,nanoscale,and microscale.First,the review will examine modification methods at the molecular scale,focusing on the interfacial bonding force between silicon and carbon.Next,it will summarize various nanostructures and special shapes in the nanoscale to explore the construction of silicon/carbon composites.Lastly,the review will provide an analysis of microscale control approaches,focusing on the formation of composite particle with micron size and the utilization of micro-Si.This review provides a comprehensive overview of the multi-scale design of silicon/carbon composite anode materials and their optimization strategies to enhance the performance of lithium-ion batteries.
基金the Natural Science Foundation of Jiangsu Province in China (Grant No.BK2004020)Tribology Science Foundation of the State Key Laboratory of Tribology in Tsinghua University in China (Grant No.SKLT04-06)the Scien-tific Research Foundation for the Returned Overseas Chinese Scholars,Ministry of Education (Grant No.2004527)
文摘This paper investigates a novel molecular scale material removal mechanism in chemical mechanical polishing (CMP) by incorporating the order-of-magnitude calculations,particle adhesion force,defect of wafer,thickness of newly formed oxidized layer,and large deformation of pad/particle not discussed by previous analysis. The theoretical analysis and experimental data show that the indentation depth,scratching depth and polishing surface roughness are on the order of molecular scale or less. There-fore,this novel mechanism has gained the support from wide order-of-magnitude calculations and experimental data. In addition,with the decrease in the particle size,the molecular scale removal mechanism is plausibly one of the most promising removal mechanisms to clarify the CMP polishing process. The results are useful to substantiating the molecular-scale mechanism of the CMP material removal in addition to its underlying theoretical foundation.
基金Supported by National Natural Science Foundation of China(Grant Nos.51335005,51321092)
文摘In order to understand lubrication mechanism at the nanoscale, researchers have used many physical experimental approaches, such as surface force apparatus, atomic force microscopy and ball-on-disk tribometer. The results show that the variation rules of the friction force, film thicknessand viscosity of the lubricant at the nanoscale are different from elastohydrodynamic lubrication （EHL）. It is speculated that these differences are attributed to the special arrangement of the molecules at the nanoscale. However, it is difficult to obtain the molecular orientation and distribution directly from the lubricant molecules in these experiments. In recent years, more and more attention has been paid to use new techniques to overcome the shortcomings of traditional experiments, including various spectral methods. The most representative achievements in the experimental research of molecular arrangement are reviewed in this paper： The change of film structure of a liquid crystal under confinement has been obtained using X-ray method. The molecular orientation change of lubricant films has been observed using absorption spectroscopy. Infrared spectroscopy has been used to measure the anisotropy of molecular orientation in the contact region when the lubricant film thickness is reduced to a few tens of nanometers. In situ Raman spectroscopy has been performed to measure the molecular orientation of the lubricant film semi-quantitatively. These results prove that confinement and shear in the contact region can change the arrangement of lubricant molecules. As a result, the lubrication characteristics are affected. The shortages of these works are also discussed based on practicable results. Further work is needed to separate the information of the solid-liquid interface from the bulk liquid film.
基金Funded by Natural Science Foundation of Guangxi Province ofChina (No.0339037) ,the Support Programfor Young and Middle-aged Disciplinary Leaders in Guangxi Higher Education Institution,the Science Foundationfor Qualified Personnel of Jiangsu University(04JDG027) ,andthe Innovative Science Foundation of Jiangsu Uni-versity
文摘The aim of this article was to provide a systematic method to perform molecular dynamics simulotion or evaluation for nano-scale interfacial friction behavior between two kinds of materials in MEMS design. Friction is an important factor affecting the performance and reliability of MEMS. The model of the nano-scale interracial friction behavior between two kinds of materials was presented based on the Newton＇ s equations of motion. The Morse potential function was selected for the model. The improved Verlet algorithm was employed to resolve the model, the atom trajectories and the law of the interfacial friction behavior. Comparisons with experimental data in other paper confirm the validity of the model. Using the model it is possible to simulate or evaluate the importance of different factors for designing of the nano-scale interfacial friction behavior between two kinds of materials in MEMS.
基金supported by the National Natural Science Foundation of China(ID No. 20476030)
文摘The kinetics of complex reaction systems were studied on molecular level with the combined method of Monte Carlo simulation and Structural Oriented Lumping by focusing on deep catalytic cracking （DCC） process, the model parameters were optimized by means of routine analytic data of a DCC unit. A model was established to transform the feedstock of the complex reaction systems such as DCC to 1000-10000 pseudo-molecules with the Monte Carlo simulation and every molecule was expressed by 19 attributes. The results of model simulation showed that these pseudo-molecules reflected the characteristics of feedstock very well and their average properties gave a good agreement with the plant data.
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 50873083 and 10974162)
文摘The static and dynamic properties of a system of end-grafted flexible ring polymer chains grafted to a flat substrate and exposed to a good solvent are studied by using a molecular dynamics method. The monomers are described by a coarse-grained bead-spring model. Varying the grafting density p and the degree of polymerization or chain length N, we obtain the density profiles of monomers, study the structural properties of the chain （radius of gyration, bond orientational parameters, etc.）, and also present the dynamic characteristics such as chain energy and bond force. Compared with a linear polymer brush, the ring polymer brush exhibits different static and dynamic properties for moderate or short chain length, while it behaves like linear polymer brush in the regime of long chain length.
基金supported by the Fundamental Research Funds for the Central Universities (Grant No. 2010LKWL04)the Youth Foundation of China University of Mining & Technology,China (Grant No. 2008A035)
文摘According to the scaling idea of local slope, we investigate numerically and analytically anomalous dynamic scaling behaviour of （1＋ 1）-dimensional growth equation for molecular-beam epitaxy. The growth model includes the linear molecular-beam epitaxy （LMBE） and the nonlinear Lai-Das Sarma-Villain （LDV） equations. The anomalous scaling exponents in both the LMBE and the LDV equations are obtained, respectively. Numerical results are consistent with the corresponding analytical predictions.
文摘We formulate a macroscopic particle modeling analysis of metallic materials (aluminum and copper, etc.) based on theoretical energy and atomic geome<span>tries derivable from their interatomic potential. In fact, particles in thi</span>s framework are presenting a large mass composed of huge collection of atoms and are interacting with each other. We can start from cohesive energy of metallic atoms and basic crystalline unit (e.g. face-centered cubic). Then, we can reach to interparticle (macroscopic) potential function which is presented by the analytical equation with terms of exponent of inter-particle distance, like a Lennard-Jones potential usually used in molecular dynamics simulation. Equation of motion for these macroscopic particles has dissipative term and fluctuation term, as well as the conservative term above, in order to express finite temperature condition. First, we determine the parameters needed in macroscopic potential function and check the reproduction of mechanical behavior in elastic regime. By using the present framework, we are able to carry out uniaxial loading simulation of aluminum rod. The method can also reproduce Young’s modulus and Poisson’s ratio as elastic behavior, though the result shows the dependency on division number of particles. Then, we proceed to try to include plasticity in this multi-scale framework. As a result, a realistic curve of stress-strain relation can be obtained for tensile and compressive loading and this new and simple framework of materials modeling has been confirmed to have certain effectiveness to be used in materials simulations. We also assess the effect of the order of loadings in opposite directions including yield and plastic states and find that an irreversible behavior depends on different response of the particle system between tensile and compressive loadings.
