Molecular dynamics simulations with embedded atom method potential were carried out for A1 nanoparticles of 561 atoms in three structures： icosahedron, decahedron, and truncated octahedron. The total potential energy...Molecular dynamics simulations with embedded atom method potential were carried out for A1 nanoparticles of 561 atoms in three structures： icosahedron, decahedron, and truncated octahedron. The total potential energy and specific heat capacity were calculated to estimate the melting temperatures. The melting point is 540＋10 K for the icosahedral structure, 500±10 K for the decahedral structure, and 520±10 K for the truncated octahedral structure. With the results of mean square displacement, the bond order parameters and radius of gyration are consistent with the variation of total potential energy and specific heat capacity. The relaxation time and stretching parameters in the Kohlraush-William-Watts relaxation law were obtained by fitting the mean square displacement. The results show that the relationship between the relaxation time and the temperatures is in agreement with standard Arrhenius relation in the high temperature range.展开更多
Grain boundary energy is very important in determining properties of ultra fine grain and nano structure materials. Molecular dynamics were used to simulate grain boundary energy at different misorientations for Al, C...Grain boundary energy is very important in determining properties of ultra fine grain and nano structure materials. Molecular dynamics were used to simulate grain boundary energy at different misorientations for Al, Cu and Ni elements. Obtained results indicated well compatibility with theoretic predictions. It was obtained that higher cohesive energy results in higher grain boundary energy and depth of CSLs. In this manner, Ni had the highest and Al had the lowest cohesive energy and grain boundary energy. Also, a linear correlation was obtained between GBE of elements, which was related to relative cohesive energy.展开更多
In this paper,a primary model is established for MD(molecular dynamics) simulation for the PBXs(polymer-bonded explosives) with RDX(cyclotrimethylene trinitramine) as base explosive and PS as polymer binder.A series o...In this paper,a primary model is established for MD(molecular dynamics) simulation for the PBXs(polymer-bonded explosives) with RDX(cyclotrimethylene trinitramine) as base explosive and PS as polymer binder.A series of results from the MD simulation are compared between two PBX models,which are represented by PBX1 and PBX2,respectively,including one PS molecular chain having 46 repeating units and two PS molecular chains with each having 23 repeating units.It has been found that their structural,interaction energy and mechanical properties are basically consistent between the two models.A systematic MD study for the PBX2 is performed under NPT conditions at five different temperatures,i.e.,195 K,245 K,295 K,345 K,and 395 K.We have found that with the temperature increase,the maximum bond length(L max) of RDX N N trigger bond increases,and the interaction energy(E N-N) between two N atoms of the N-N trigger bond and the cohesive energy density(CED) decrease.These phenomena agree with the experimental fact that the PBX becomes more sensitive as the temperature increases.Therefore,we propose to use the maximum bond length L max of the trigger bond of the easily decomposed and exploded component and the interaction energy E N-N of the two relevant atoms as theoretical criteria to judge or predict the relative degree of heat and impact sensitivity for the energetic composites such as PBXs and solid propellants.展开更多
Sintered silver nanoparticles(AgNPs)arewidely used in high-power electronics due to their exceptional properties.However,the material reliability is significantly affected by various microscopic defects.In this work,t...Sintered silver nanoparticles(AgNPs)arewidely used in high-power electronics due to their exceptional properties.However,the material reliability is significantly affected by various microscopic defects.In this work,the three primary micro-defect types at potential stress concentrations in sintered AgNPs are identified,categorized,and quantified.Molecular dynamics(MD)simulations are employed to observe the failure evolution of different microscopic defects.The dominant mechanisms responsible for this evolution are dislocation nucleation and dislocation motion.At the same time,this paper clarifies the quantitative relationship between the tensile strain amount and the failure mechanism transitions of the three defect types by defining key strain points.The impact of defect types on the failure process is also discussed.Furthermore,traction-separation curves extracted from microscopic defect evolutions serve as a bridge to connect the macro-scale model.The validity of the crack propagation model is confirmed through tensile tests.Finally,we thoroughly analyze how micro-defect types influence macro-crack propagation and attempt to find supporting evidence from the MD model.Our findings provide a multi-perspective reference for the reliability analysis of sintered AgNPs.展开更多
Nanoparticles have been used widely in various fields, and their size and shape greatly affect the functional properties. Therefore, controlling the morphology of the particles is important, and evaluation of the surf...Nanoparticles have been used widely in various fields, and their size and shape greatly affect the functional properties. Therefore, controlling the morphology of the particles is important, and evaluation of the surface energy is indispensable for that purpose. In this study, the surface energy of nanoparticles was evaluated by numerical simulation and formulated in a polynomial equation. First, molecular dynamics simulations were carried out for variously shaped polyhedral nanoparticles. A cube and an octahedron were introduced as reference shapes, and truncated hexahedrons and truncated octahedrons were created by cutting out their vertices. The surface energy was plotted for various polyhedrons. The lowest energy was observed in an octahedron because of the stability of the (111) plane, and the highest energy was observed in a cube because of the relatively higher energy of the (100) plane. Then, the surface energy was formulated in a polynomial equation, in which the parameters obtained by the molecular-dynamics simulations were introduced. As a result, stability of the octahedron and relative instability of the cube were fairly captured by the proposed polynomial equation, while a slight underestimation was inevitable. Finally, the parameters were revised to continuous numbers to extend the application range. Consequently, an application for various materials, such as a cube having equivalent stability to an octahedron, was demonstrated by imposing rather exaggerated parameters.展开更多
The molecular dynamics(MD)simulations were used to understand the heat transfer process between the gas phase and the solid skeleton in the nanoporous silica aerogels.The amorphous silica nanoparticles were generated ...The molecular dynamics(MD)simulations were used to understand the heat transfer process between the gas phase and the solid skeleton in the nanoporous silica aerogels.The amorphous silica nanoparticles were generated by the MD simulations and the energy accommodation coefficient(EAC)between the gases and the nanoparticles was calculated based on the results of the nonequilibrium molecular dynamics(NEMD)simulations.The apparent thermal conductivity(ATC)of the gases between the heat source and heat sink was also obtained.The effects of the temperature,the particle diameter and the molecule type on the EAC and the ATC were investigated.The results indicate that the EAC decreases with the increase of temperature within the calculating range.When the preset temperature is constant,the EAC increases with the increasing of the particle diameter and eventually approaches a specific value.When the preset temperature is 300 K and the particle size is 4 nm,the obtained EAC for the N2 gas and the O2 gas is close to each other and both are less than that of the Ar gas.The results also indicate that the heat transferred through the gas-nanoparticle interface is far less than that through the neighbouring nanoparticles in silica aerogels.展开更多
基金This work was supported by the National Natural Science Foundation of China （No.20476004 and No.2087005） and the National Basic Research Program of China （No.2004CB719505）. Computational resources were supported by the ＂Chemical Grid Project＂ of Beijing University of Chemical Technology.
文摘Molecular dynamics simulations with embedded atom method potential were carried out for A1 nanoparticles of 561 atoms in three structures： icosahedron, decahedron, and truncated octahedron. The total potential energy and specific heat capacity were calculated to estimate the melting temperatures. The melting point is 540＋10 K for the icosahedral structure, 500±10 K for the decahedral structure, and 520±10 K for the truncated octahedral structure. With the results of mean square displacement, the bond order parameters and radius of gyration are consistent with the variation of total potential energy and specific heat capacity. The relaxation time and stretching parameters in the Kohlraush-William-Watts relaxation law were obtained by fitting the mean square displacement. The results show that the relationship between the relaxation time and the temperatures is in agreement with standard Arrhenius relation in the high temperature range.
文摘Grain boundary energy is very important in determining properties of ultra fine grain and nano structure materials. Molecular dynamics were used to simulate grain boundary energy at different misorientations for Al, Cu and Ni elements. Obtained results indicated well compatibility with theoretic predictions. It was obtained that higher cohesive energy results in higher grain boundary energy and depth of CSLs. In this manner, Ni had the highest and Al had the lowest cohesive energy and grain boundary energy. Also, a linear correlation was obtained between GBE of elements, which was related to relative cohesive energy.
基金supported by the National Key Laboratory of Shock Wave and Detonation Physics,Institute of Fluid Physics,China Academy of Engineering Physics(076100-1197F)the Defence Industrial Technology Development Program(B1520110002)the State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology(KFJJ09-5)
文摘In this paper,a primary model is established for MD(molecular dynamics) simulation for the PBXs(polymer-bonded explosives) with RDX(cyclotrimethylene trinitramine) as base explosive and PS as polymer binder.A series of results from the MD simulation are compared between two PBX models,which are represented by PBX1 and PBX2,respectively,including one PS molecular chain having 46 repeating units and two PS molecular chains with each having 23 repeating units.It has been found that their structural,interaction energy and mechanical properties are basically consistent between the two models.A systematic MD study for the PBX2 is performed under NPT conditions at five different temperatures,i.e.,195 K,245 K,295 K,345 K,and 395 K.We have found that with the temperature increase,the maximum bond length(L max) of RDX N N trigger bond increases,and the interaction energy(E N-N) between two N atoms of the N-N trigger bond and the cohesive energy density(CED) decrease.These phenomena agree with the experimental fact that the PBX becomes more sensitive as the temperature increases.Therefore,we propose to use the maximum bond length L max of the trigger bond of the easily decomposed and exploded component and the interaction energy E N-N of the two relevant atoms as theoretical criteria to judge or predict the relative degree of heat and impact sensitivity for the energetic composites such as PBXs and solid propellants.
基金supported by the China Scholarship Council (CSC) (No.202206020149)the Academic Excellence Foundation of BUAA for PhD Students,the Funding Project of Science and Technology on Reliability and Environmental Engineering Laboratory (No.6142004210106).
文摘Sintered silver nanoparticles(AgNPs)arewidely used in high-power electronics due to their exceptional properties.However,the material reliability is significantly affected by various microscopic defects.In this work,the three primary micro-defect types at potential stress concentrations in sintered AgNPs are identified,categorized,and quantified.Molecular dynamics(MD)simulations are employed to observe the failure evolution of different microscopic defects.The dominant mechanisms responsible for this evolution are dislocation nucleation and dislocation motion.At the same time,this paper clarifies the quantitative relationship between the tensile strain amount and the failure mechanism transitions of the three defect types by defining key strain points.The impact of defect types on the failure process is also discussed.Furthermore,traction-separation curves extracted from microscopic defect evolutions serve as a bridge to connect the macro-scale model.The validity of the crack propagation model is confirmed through tensile tests.Finally,we thoroughly analyze how micro-defect types influence macro-crack propagation and attempt to find supporting evidence from the MD model.Our findings provide a multi-perspective reference for the reliability analysis of sintered AgNPs.
文摘Nanoparticles have been used widely in various fields, and their size and shape greatly affect the functional properties. Therefore, controlling the morphology of the particles is important, and evaluation of the surface energy is indispensable for that purpose. In this study, the surface energy of nanoparticles was evaluated by numerical simulation and formulated in a polynomial equation. First, molecular dynamics simulations were carried out for variously shaped polyhedral nanoparticles. A cube and an octahedron were introduced as reference shapes, and truncated hexahedrons and truncated octahedrons were created by cutting out their vertices. The surface energy was plotted for various polyhedrons. The lowest energy was observed in an octahedron because of the stability of the (111) plane, and the highest energy was observed in a cube because of the relatively higher energy of the (100) plane. Then, the surface energy was formulated in a polynomial equation, in which the parameters obtained by the molecular-dynamics simulations were introduced. As a result, stability of the octahedron and relative instability of the cube were fairly captured by the proposed polynomial equation, while a slight underestimation was inevitable. Finally, the parameters were revised to continuous numbers to extend the application range. Consequently, an application for various materials, such as a cube having equivalent stability to an octahedron, was demonstrated by imposing rather exaggerated parameters.
文摘The molecular dynamics(MD)simulations were used to understand the heat transfer process between the gas phase and the solid skeleton in the nanoporous silica aerogels.The amorphous silica nanoparticles were generated by the MD simulations and the energy accommodation coefficient(EAC)between the gases and the nanoparticles was calculated based on the results of the nonequilibrium molecular dynamics(NEMD)simulations.The apparent thermal conductivity(ATC)of the gases between the heat source and heat sink was also obtained.The effects of the temperature,the particle diameter and the molecule type on the EAC and the ATC were investigated.The results indicate that the EAC decreases with the increase of temperature within the calculating range.When the preset temperature is constant,the EAC increases with the increasing of the particle diameter and eventually approaches a specific value.When the preset temperature is 300 K and the particle size is 4 nm,the obtained EAC for the N2 gas and the O2 gas is close to each other and both are less than that of the Ar gas.The results also indicate that the heat transferred through the gas-nanoparticle interface is far less than that through the neighbouring nanoparticles in silica aerogels.
