The tension and compression of face-centered-cubic high-entropy alloy(HEA) nanowires are significantly asymmetric, but the tension–compression asymmetry in nanoscale body-centered-cubic(BCC) HEAs is still unclear. In...The tension and compression of face-centered-cubic high-entropy alloy(HEA) nanowires are significantly asymmetric, but the tension–compression asymmetry in nanoscale body-centered-cubic(BCC) HEAs is still unclear. In this study,the tension–compression asymmetry of the BCC Al Cr Fe Co Ni HEA nanowire is investigated using molecular dynamics simulations. The results show a significant asymmetry in both the yield and flow stresses, with BCC HEA nanowire stronger under compression than under tension. The strength asymmetry originates from the completely different deformation mechanisms in tension and compression. In compression, atomic amorphization dominates plastic deformation and contributes to the strengthening, while in tension, deformation twinning prevails and weakens the HEA nanowire.The tension–compression asymmetry exhibits a clear trend of increasing with the increasing nanowire cross-sectional edge length and decreasing temperature. In particular, the compressive strengths along the [001] and [111] crystallographic orientations are stronger than the tensile counterparts, while the [110] crystallographic orientation shows the exactly opposite trend. The dependences of tension–compression asymmetry on the cross-sectional edge length, crystallographic orientation,and temperature are explained in terms of the deformation behavior of HEA nanowire as well as its variations caused by the change in these influential factors. These findings may deepen our understanding of the tension–compression asymmetry of the BCC HEA nanowires.展开更多
Porous materials are widely used in the field of protection because of their excellent energy absorption characteristics.In this work,a series of polyurethane microscopic models are established and the effect of poros...Porous materials are widely used in the field of protection because of their excellent energy absorption characteristics.In this work,a series of polyurethane microscopic models are established and the effect of porosity on the shock waves is studied with classical molecular dynamics simulations.Firstly,shock Hugoniot relations for different porosities are obtained,which compare well with the experimental data.The pores collapse and form local stress wave,which results in the complex multi-wave structure of the shock wave.The microstructure analysis shows that the local stress increases and the local velocity decreases gradually during the process of pore collapse to complete compaction.Finally,it leads to stress relaxation and velocity homogenization.The shock stress peaks can be fitted with two exponential functions,and the amplitude of attenuation coefficient decreases with the increase of density.Besides,the pore collapse under shock or non-shock are discussed by the entropy increase rate of the system.The energy is dissipated mainly through the multiple interactions of the waves under shock.The energy is dissipated mainly by the friction between atoms under non-shock.展开更多
Coupled atomistic/dislocation/continuum simulation of interfacialfracture is performed in this paper.The model consists of a nanoscopic core made byatomistic assembly and a surrounding elastic continuum with discrete ...Coupled atomistic/dislocation/continuum simulation of interfacialfracture is performed in this paper.The model consists of a nanoscopic core made byatomistic assembly and a surrounding elastic continuum with discrete dislocations.Atomistic dislocations nucleate from the crack tip and move to the continuum layerwhere they glide according to the dislocation dynamics curve.An atoms/continuumoverlapping belt is devised to facilitate the transition between the two scales.Thecontinuum constraint on the atomic assembly is imposed through the mechanics at-mosphere along the overlapping belt.Transmissions of mechanics parameters suchas displacements,stresses,masses and momenta across the belt are realized.Thepresent model allows us to explore interfacial fracture processes under different modemixity.The effect of atomistic zigzag interface on the fracture process is revealed:ithinders dislocation emission from the crack tip,especially under high mode mixity.展开更多
The phenomenon of interfacial fracture, as manifested by atom-istic cleavage, debonding and dislocation emission, provides a challenge for combinedatomistic-continuum analysis. As a precursor for fully coupled atomist...The phenomenon of interfacial fracture, as manifested by atom-istic cleavage, debonding and dislocation emission, provides a challenge for combinedatomistic-continuum analysis. As a precursor for fully coupled atomistic-continuumsimulation of interfacial fracture, we focus here on the atomistic behavior withina nanoscopic core surrounding the crack tip. The inter-atomic potential under Em-bedded Atom Method is recapitulated to form an essential framework of atomisticsimulation. The calculations are performed for a side-cracked disc configuration un-der a remote K field loading. It is revealed that a critical loading rate defines thebrittle-to-ductile transition of homogeneous materials. We further observe that thenear tip mode mixity dictates the nanoscopic profile near an interfacial crack tip. Azigzag interface structure is simulated which plays a significant role in the dislocationemission from an interfacial crack tip, as will be explored in the second part of thisinvestigation.展开更多
It is well known that precipitation hardening in magnesium(Mg)alloys is far less effective than in aluminum alloys.Thus,it is important to understand the surface and interfacial structure and energetics between precip...It is well known that precipitation hardening in magnesium(Mg)alloys is far less effective than in aluminum alloys.Thus,it is important to understand the surface and interfacial structure and energetics between precipitates and matrix.In upscale modeling of magnesium alloys,these energy data are of great significance.In this work,we calculated the surface and interfacial energies of Mg_(17)Al_(12)-Mg system by carefully selecting the surface or interface termination,using atomistic simulations.The results show that,the higher fraction of Mg atoms on the surface,the lower the surface energy of Mg_(17)Al_(12).The interfacial energy of Mg/Mg_(17)Al_(12)was calculated in which the Burgers orientation relationship(OR)was satisfied.It was found that the(011)P|(0002)Mg interface has the lowest interfacial energy(248 mJ/m 2).Because the Burgers OR breaks when{10¯12}twin occurs,which reorients the matrix,the interfacial energy for Mg_(17)Al_(12)and a{10¯12}twin was also calculated.The results show that after twinning,the lowest interfacial energy increases by 244 mJ/m^(2),and the interface becomes highly incoherent due to the change in orientation relationship between Mg_(17)Al_(12)and the matrix.展开更多
Free transverse vibration of monolayer graphene,boron nitride(BN), and silicon carbide(Si C) sheets is investigated by using molecular dynamics finite element method.Eigenfrequencies and eigenmodes of these three shee...Free transverse vibration of monolayer graphene,boron nitride(BN), and silicon carbide(Si C) sheets is investigated by using molecular dynamics finite element method.Eigenfrequencies and eigenmodes of these three sheets in rectangular shape are studied with different aspect ratios with respect to various boundary conditions. It is found that aspect ratios and boundary conditions affect in a similar way on natural frequencies of graphene, BN, and Si C sheets. Natural frequencies in all modes decrease with an increase of the sheet's size. Graphene exhibits the highest natural frequencies, and Si C sheet possesses the lowest ones. Missing atoms have minor effects on natural frequencies in this study.展开更多
A set of potential parameters for modeling zircon was obtained by atomistic simulation techniques and a reasonable structural model of zircon was established by fitting some important properties of zircon.Based on the...A set of potential parameters for modeling zircon was obtained by atomistic simulation techniques and a reasonable structural model of zircon was established by fitting some important properties of zircon.Based on the equilibrium configuration of zircon, authors calculated the formation energies of basic point defects and intrinsic disorders. The heats of solution of substituting Pu for Zr showed that there was an immiscible gap at the composition of (Pu75%-Zr25%, in mole fraction), which suggests that the amount of Pu substituting for Zr in zircon be≤50%.展开更多
The embedded atom type potentials and static relaxation method combined with a steepest decentcomputational technique have been used to simulate the interaction between the grain boundary（GB） and dislocations in Ni&...The embedded atom type potentials and static relaxation method combined with a steepest decentcomputational technique have been used to simulate the interaction between the grain boundary（GB） and dislocations in Ni<sub>3</sub>Al alloys.The focus has been placed on the energy feature of theinteraction,the distortion of GB structural units,and the dislocation core structure near the GB.Im-plication has also been made on the results for the understanding of the mechanism responsible forB-enhanced ductility.展开更多
Densification is a major feature of silica glass that has received widespread attention.This work investigates the fracture behavior of densified silica glass upon uniaxial tension based on atomistic simulations.It is...Densification is a major feature of silica glass that has received widespread attention.This work investigates the fracture behavior of densified silica glass upon uniaxial tension based on atomistic simulations.It is shown that the tensile strength of the silica glass approximately experiences a parabolic reduction with the initial density,while the densified samples show a faster power growth with the increase of strain rate.Meanwhile,the fracture strain and strain energy increase significantly when the densification exceeds a certain threshold,but fracture strain tends to the same value and strain energy becomes closer for different densified samples at extreme high strain rate.Microscopic views indicate that all the cracks are formed by the aggregation of nanoscale voids.The transition from brittleness fracture to ductility fracture can be found with the increase of strain rate,as a few fracture cracks change into a network distribution of many small cracks.Strikingly,for the high densified sample,there appears an evident plastic flow before fracture,which leads to the crack number less than the normal silica glass at the high strain rate.Furthermore,the coordinated silicon analysis suggests that high strain rate tension will especially lead to the transition from 4-to 3-fold Si when the high densified sample is in plastic flow.展开更多
We investigate the mechanical and microstructural changes of the densified silica glass under uniaxial loading-unloading via atomistic simulations with a modified BKS potential. The stress–strain relationship is foun...We investigate the mechanical and microstructural changes of the densified silica glass under uniaxial loading-unloading via atomistic simulations with a modified BKS potential. The stress–strain relationship is found to include three respective stages: elastic, plastic and hardening regions. The bulk modulus increases with the initial densification and will undergo a rapid increase after complete densification. The yield pressure varies from 5 to 12 GPa for different densified samples. In addition, the Si–O–Si bond angle reduces during elastic deformation under compression, and 5-fold Si will increase linearly in the plastic deformation. In the hardening region, the peak splitting and the new peak are both found on the Si–Si and O–O pair radial distribution functions, where the 6-fold Si is increased. Instead, the lateral displacement of the atoms always varies linearly with strain, without evident periodic characteristic. As is expected, the samples are permanently densified after release from the plastic region, and the maximum density of recovered samples is about 2.64 g/cm^3, which contains 15 % 5-fold Si, and the Si–O–Si bond angle is less than the ordinary silica glass. All these findings are of great significance for understanding the deformation process of densified silica glass.展开更多
Atomistic simulations are carried out to investigate the nano-indentation of single crystal Cu and the sliding of the Cu-Zn alloy.As the contact zone is extended due to adhesive interaction between the contact atoms,t...Atomistic simulations are carried out to investigate the nano-indentation of single crystal Cu and the sliding of the Cu-Zn alloy.As the contact zone is extended due to adhesive interaction between the contact atoms,the contact area on a nanoscale is redefined.A comparison of contact area and contact force between molecular dynamics(MD)and contact theory based on Greenwood-Williamson(GW)model is made.Lower roughness causes the adhesive interaction to weaken,showing the better consistency between the calculated results by MD and those from the theoretical model.The simulations of the sliding show that the substrate wear decreases with the mol%of Zn increasing,due to the fact that the diffusion movements of Zn atoms in substrate are blocked during the sliding because of the hexagonal close packed(hcp)structure of Zn.展开更多
In this paper,we develop the residual based a posteriori error estimates and the corresponding adaptive mesh refinement algorithm for atomistic/continuum(a/c)coupling with finite range interactions in two dimensions.W...In this paper,we develop the residual based a posteriori error estimates and the corresponding adaptive mesh refinement algorithm for atomistic/continuum(a/c)coupling with finite range interactions in two dimensions.We have systematically derived a new explicitly computable stress tensor formula for finite range in-teractions.In particular,we use the geometric reconstruction based consistent atomistic/continuum(GRAC)coupling scheme,which is quasi-optimal if the continuum model is discretized by P1 finite elements.The numerical results of the adaptive mesh refinement algorithm is consistent with the quasi-optimal a priori error estimates.展开更多
Friction is a phenomenon observed ubiquitously in daily life,yet its nature is complicated.Friction between rough surfaces is considered to arise primarily because of macroscopic roughness.In contrast,interatomic forc...Friction is a phenomenon observed ubiquitously in daily life,yet its nature is complicated.Friction between rough surfaces is considered to arise primarily because of macroscopic roughness.In contrast,interatomic forces dominate between clean and smooth surfaces.“Superlubricity”,where friction effectively becomes zero,occurs when the ratio of lattice parameters in the pair of surfaces becomes an irrational number.Superlubricity has been found to exist in a limited number of systems,but is a very important phenomenon both in industry and in mechanical engineering.New atomistic research on friction is under way,with the aim of refining theoretical models that consider interactions between atoms beyond mean field theory and experiments using ultrahigh vacuum non-contact atomic force microscopy.Such research is expected to help clarify the nature of microscopic friction,reveal the onset conditions of friction and superlubricity as well as the stability of superlubricity,discover new superlubric systems,and lead to new applications.展开更多
The phase field crystal method and Continuum Modeling are applied to study the cooperative dislocation motion of the grain boundary(GB)migration,the manner of the nucleation of the grain and of the grain growth in two...The phase field crystal method and Continuum Modeling are applied to study the cooperative dislocation motion of the grain boundary(GB)migration,the manner of the nucleation of the grain and of the grain growth in two dimensions(2 D)under the deviatoric deformation at high temperature.Three types of the nucleation modes of new finding are observed by the phase field crystal simulation:The first mode of the nucleation is generated by the GB splitting into two sub-GBs;the second mode is of the reaction of the sub-GB dislocations,such as,the generation and annihilation of a pair of partial Frank sessile dislocation in 2 D.The process can be considered as the nucleation of dynamic recrystallization;the third mode is caused by two oncoming rows of the dislocations of these sub-GBs,crossing and passing each other to form new gap which is the nucleation place of the new deformed grain.The research is shown that due to the nucleation of different modes the mechanism of the grain growth by means of the sub-GB migration is different,and therefore,the grain growth rates are also different.Under the deviatoric deformation of the applied biaxial strain,the grain growth is faster than that of the grain growth without external applied stress.It is observed that the cooperative dislocation motion of the GB migration under the deviatoric deformation accompanies with local plastic flow and the state of the stress of the system changes sharply.When the system is in the process of recrystallized grain growth,the system energy is in an unstable state due to the release of the strain energy to cause that the reverse movement of the plastic flow occurs.The area growth of the deformed grain is approximately proportional to the strain square and also to the time square.The rule of the time square of the deformed grain growth can also be deduced by establishing the continuum dynamic equation of the biaxial strain-driven migration of the GB.The copper metal is taken as an example of the calculation,and the obtained result is a good agreement with that of the experiment.展开更多
This study investigates the formation process of Ni-Nb-Al metallic glasses. To this end, a long-range n-body potential was constructed for the Ni-Nb-Al ternary metal system, and applied to atomistic simulations. The s...This study investigates the formation process of Ni-Nb-Al metallic glasses. To this end, a long-range n-body potential was constructed for the Ni-Nb-Al ternary metal system, and applied to atomistic simulations. The simulations not only showed the physical origins of the amorphous phase formation, but also quantitatively predicted a hexagonal compositional region that energetically favors the glass formation. The energy difference between the solid solution and metallic glass, which generates the amorphization driving force(ADF), was suggested to indicate the glass-formation ability(GFA) of each alloy. Based on the computed ADFs, the Ni55 Nb25 Al20 alloy exhibited the highest GFA among the Ni-Nb-Al members, implying that the glass formed by this amorphous alloy is more thermodynamically stable than other alloys in the system. In a Voronoi tessellation analysis, the knee point of the coordination-number distribution curve corresponded to the glass-formation region of the Ni-NbAl system.展开更多
As one of the fundamental outcomes of dislocation self-interaction,dislocation dipoles have an important influence on the plastic deformation of materials,especially on fatigue and creep.In this work,superdislocation ...As one of the fundamental outcomes of dislocation self-interaction,dislocation dipoles have an important influence on the plastic deformation of materials,especially on fatigue and creep.In this work,superdislocation dipoles inγ-TiAl andα_(2)-Ti_(3)Al were systematically investigated by atomistic simulations,with a variety of dipole heights,orientations and annealing tempe ratures.The results indicate that non-screw super-dipoles transform into locally stable dipolar or reconstructed cores at low temperature,while into isolated or interconnected point defect clusters and stacking fault tetrahedra at high temperature via short-range diffu sion.Non-screw super-dipoles inγ-TiAl andα_(2)-Ti_(3)Al exhibit similar features as fcc and hcp metals,respectively.Generally,over long-term annealing where diffusion is significant,60°superdipoles inγ-TiAl are stable,whereas the stability of super-dipoles inα2-Ti3 Al increases with dipole height and orientation angle.The influence on mechanical properties can be well evaluated by integrating these results into mesoscale or constitutive models.展开更多
Graphene nanopore has been extensively employed in nanoscale sensing devices due to its outstanding properties.The understanding of its mechanical properties at nanoscale is crucial for sensing improvement.In this wor...Graphene nanopore has been extensively employed in nanoscale sensing devices due to its outstanding properties.The understanding of its mechanical properties at nanoscale is crucial for sensing improvement.In this work,the mechanical proper ties of graphene nanopore are t hus investigated using the atomistic finite element met hod.Four graphene models with different pore shapes(circle(CR),horizontal rec tangle(RH),vertical rec tangle(RV)and square(SQ))in sub-5nm size,which could be successfully fabricated experimentally,have been studied here.The force normal to a pore rim is applied to mimic the impact force due to a fluid flow.As expected,the strength of nanoholed graphene is pore size dependent.Increasing pore size results in the reduction in its str ength.Comparing bet ween different pore shapes with comparable sizes,the order of pore st rength is CR>RH>RV>SQ.In addition,two different corner st rue tu res(V-like or zigzag and C-like or armchair corners)are observed,where the V-like st rue ture causes higher tensile stress.Besides,we find that the highest tensile stress is produced at the corner in all cases.This finding suggests the corners as an origin of pore fracture.The results of RH and RV highlight the impact of a direction of pore orientation on mechanical properties.Aligning a long side of a pore along the zigzag direction gains more tensile stress,while aligning on an armchair side causes a deflection.Not only the pore geometry and size,but also the pore orientation is crucial for defining the mechanical properties of nanopores.展开更多
Under the support of the National Natural Science Foundation of China,the research team led by Prof.Zhang Ze(张泽)and Prof.Wang JiangWei(王江伟)at the Center of Electron Microscopy and State Key Laboratory of Silicon ...Under the support of the National Natural Science Foundation of China,the research team led by Prof.Zhang Ze(张泽)and Prof.Wang JiangWei(王江伟)at the Center of Electron Microscopy and State Key Laboratory of Silicon Materials,School of Materials Science and Engineering,Zhejiang University,revealed the atomistic mechanism of disconnection-mediated grain boundary migrations in metallic nanostructures,which was published in Nature Communications(2019,10:156).展开更多
Subject Code:A02With the support by the National Natural Science Foundation of China,Prof.Zhang Zhong(张忠)and Prof.Liu Luqi(刘璐琪)from the National Center for Nanoscience and Technology,China,and Prof.Xu Zhiping(徐...Subject Code:A02With the support by the National Natural Science Foundation of China,Prof.Zhang Zhong(张忠)and Prof.Liu Luqi(刘璐琪)from the National Center for Nanoscience and Technology,China,and Prof.Xu Zhiping(徐志平)from Tsinghua University developed a bubble loading technique to induce the展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No.12272118)the National Key Research and Development Program of China (Grant No.2022YFE03030003)。
文摘The tension and compression of face-centered-cubic high-entropy alloy(HEA) nanowires are significantly asymmetric, but the tension–compression asymmetry in nanoscale body-centered-cubic(BCC) HEAs is still unclear. In this study,the tension–compression asymmetry of the BCC Al Cr Fe Co Ni HEA nanowire is investigated using molecular dynamics simulations. The results show a significant asymmetry in both the yield and flow stresses, with BCC HEA nanowire stronger under compression than under tension. The strength asymmetry originates from the completely different deformation mechanisms in tension and compression. In compression, atomic amorphization dominates plastic deformation and contributes to the strengthening, while in tension, deformation twinning prevails and weakens the HEA nanowire.The tension–compression asymmetry exhibits a clear trend of increasing with the increasing nanowire cross-sectional edge length and decreasing temperature. In particular, the compressive strengths along the [001] and [111] crystallographic orientations are stronger than the tensile counterparts, while the [110] crystallographic orientation shows the exactly opposite trend. The dependences of tension–compression asymmetry on the cross-sectional edge length, crystallographic orientation,and temperature are explained in terms of the deformation behavior of HEA nanowire as well as its variations caused by the change in these influential factors. These findings may deepen our understanding of the tension–compression asymmetry of the BCC HEA nanowires.
基金financial support from National Natural Science Foundation of China(Grant No.12172325)。
文摘Porous materials are widely used in the field of protection because of their excellent energy absorption characteristics.In this work,a series of polyurethane microscopic models are established and the effect of porosity on the shock waves is studied with classical molecular dynamics simulations.Firstly,shock Hugoniot relations for different porosities are obtained,which compare well with the experimental data.The pores collapse and form local stress wave,which results in the complex multi-wave structure of the shock wave.The microstructure analysis shows that the local stress increases and the local velocity decreases gradually during the process of pore collapse to complete compaction.Finally,it leads to stress relaxation and velocity homogenization.The shock stress peaks can be fitted with two exponential functions,and the amplitude of attenuation coefficient decreases with the increase of density.Besides,the pore collapse under shock or non-shock are discussed by the entropy increase rate of the system.The energy is dissipated mainly through the multiple interactions of the waves under shock.The energy is dissipated mainly by the friction between atoms under non-shock.
基金The project supported by the National Natural Science Foundation of China
文摘Coupled atomistic/dislocation/continuum simulation of interfacialfracture is performed in this paper.The model consists of a nanoscopic core made byatomistic assembly and a surrounding elastic continuum with discrete dislocations.Atomistic dislocations nucleate from the crack tip and move to the continuum layerwhere they glide according to the dislocation dynamics curve.An atoms/continuumoverlapping belt is devised to facilitate the transition between the two scales.Thecontinuum constraint on the atomic assembly is imposed through the mechanics at-mosphere along the overlapping belt.Transmissions of mechanics parameters suchas displacements,stresses,masses and momenta across the belt are realized.Thepresent model allows us to explore interfacial fracture processes under different modemixity.The effect of atomistic zigzag interface on the fracture process is revealed:ithinders dislocation emission from the crack tip,especially under high mode mixity.
基金The project supported by the National Natural Science Foundation of China
文摘The phenomenon of interfacial fracture, as manifested by atom-istic cleavage, debonding and dislocation emission, provides a challenge for combinedatomistic-continuum analysis. As a precursor for fully coupled atomistic-continuumsimulation of interfacial fracture, we focus here on the atomistic behavior withina nanoscopic core surrounding the crack tip. The inter-atomic potential under Em-bedded Atom Method is recapitulated to form an essential framework of atomisticsimulation. The calculations are performed for a side-cracked disc configuration un-der a remote K field loading. It is revealed that a critical loading rate defines thebrittle-to-ductile transition of homogeneous materials. We further observe that thenear tip mode mixity dictates the nanoscopic profile near an interfacial crack tip. Azigzag interface structure is simulated which plays a significant role in the dislocationemission from an interfacial crack tip, as will be explored in the second part of thisinvestigation.
基金Bin Li gratefully thank support from the U.S.National Science Foundation(CMMI-1635088).
文摘It is well known that precipitation hardening in magnesium(Mg)alloys is far less effective than in aluminum alloys.Thus,it is important to understand the surface and interfacial structure and energetics between precipitates and matrix.In upscale modeling of magnesium alloys,these energy data are of great significance.In this work,we calculated the surface and interfacial energies of Mg_(17)Al_(12)-Mg system by carefully selecting the surface or interface termination,using atomistic simulations.The results show that,the higher fraction of Mg atoms on the surface,the lower the surface energy of Mg_(17)Al_(12).The interfacial energy of Mg/Mg_(17)Al_(12)was calculated in which the Burgers orientation relationship(OR)was satisfied.It was found that the(011)P|(0002)Mg interface has the lowest interfacial energy(248 mJ/m 2).Because the Burgers OR breaks when{10¯12}twin occurs,which reorients the matrix,the interfacial energy for Mg_(17)Al_(12)and a{10¯12}twin was also calculated.The results show that after twinning,the lowest interfacial energy increases by 244 mJ/m^(2),and the interface becomes highly incoherent due to the change in orientation relationship between Mg_(17)Al_(12)and the matrix.
文摘Free transverse vibration of monolayer graphene,boron nitride(BN), and silicon carbide(Si C) sheets is investigated by using molecular dynamics finite element method.Eigenfrequencies and eigenmodes of these three sheets in rectangular shape are studied with different aspect ratios with respect to various boundary conditions. It is found that aspect ratios and boundary conditions affect in a similar way on natural frequencies of graphene, BN, and Si C sheets. Natural frequencies in all modes decrease with an increase of the sheet's size. Graphene exhibits the highest natural frequencies, and Si C sheet possesses the lowest ones. Missing atoms have minor effects on natural frequencies in this study.
文摘A set of potential parameters for modeling zircon was obtained by atomistic simulation techniques and a reasonable structural model of zircon was established by fitting some important properties of zircon.Based on the equilibrium configuration of zircon, authors calculated the formation energies of basic point defects and intrinsic disorders. The heats of solution of substituting Pu for Zr showed that there was an immiscible gap at the composition of (Pu75%-Zr25%, in mole fraction), which suggests that the amount of Pu substituting for Zr in zircon be≤50%.
文摘The embedded atom type potentials and static relaxation method combined with a steepest decentcomputational technique have been used to simulate the interaction between the grain boundary（GB） and dislocations in Ni<sub>3</sub>Al alloys.The focus has been placed on the energy feature of theinteraction,the distortion of GB structural units,and the dislocation core structure near the GB.Im-plication has also been made on the results for the understanding of the mechanism responsible forB-enhanced ductility.
基金Project supported by Beijing Institute of Technology Research Fund Program for Young Scholars.
文摘Densification is a major feature of silica glass that has received widespread attention.This work investigates the fracture behavior of densified silica glass upon uniaxial tension based on atomistic simulations.It is shown that the tensile strength of the silica glass approximately experiences a parabolic reduction with the initial density,while the densified samples show a faster power growth with the increase of strain rate.Meanwhile,the fracture strain and strain energy increase significantly when the densification exceeds a certain threshold,but fracture strain tends to the same value and strain energy becomes closer for different densified samples at extreme high strain rate.Microscopic views indicate that all the cracks are formed by the aggregation of nanoscale voids.The transition from brittleness fracture to ductility fracture can be found with the increase of strain rate,as a few fracture cracks change into a network distribution of many small cracks.Strikingly,for the high densified sample,there appears an evident plastic flow before fracture,which leads to the crack number less than the normal silica glass at the high strain rate.Furthermore,the coordinated silicon analysis suggests that high strain rate tension will especially lead to the transition from 4-to 3-fold Si when the high densified sample is in plastic flow.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.51727807 and 11875318)Beijing Institute of Technology Research Fund Program for Young ScholarsYue Qi Young Scholar Project in CUMTB。
文摘We investigate the mechanical and microstructural changes of the densified silica glass under uniaxial loading-unloading via atomistic simulations with a modified BKS potential. The stress–strain relationship is found to include three respective stages: elastic, plastic and hardening regions. The bulk modulus increases with the initial densification and will undergo a rapid increase after complete densification. The yield pressure varies from 5 to 12 GPa for different densified samples. In addition, the Si–O–Si bond angle reduces during elastic deformation under compression, and 5-fold Si will increase linearly in the plastic deformation. In the hardening region, the peak splitting and the new peak are both found on the Si–Si and O–O pair radial distribution functions, where the 6-fold Si is increased. Instead, the lateral displacement of the atoms always varies linearly with strain, without evident periodic characteristic. As is expected, the samples are permanently densified after release from the plastic region, and the maximum density of recovered samples is about 2.64 g/cm^3, which contains 15 % 5-fold Si, and the Si–O–Si bond angle is less than the ordinary silica glass. All these findings are of great significance for understanding the deformation process of densified silica glass.
基金Project supported by the National Key Research and Development Program of China(Grant No.2018YFC0808800)the Natural Science Foundation of Jiangsu Higher Education Institutions,China(Grant No.17KJA460002)the“Six Talent Peaks”of Jiangsu Province,China(Grant No.GDZB-002)。
文摘Atomistic simulations are carried out to investigate the nano-indentation of single crystal Cu and the sliding of the Cu-Zn alloy.As the contact zone is extended due to adhesive interaction between the contact atoms,the contact area on a nanoscale is redefined.A comparison of contact area and contact force between molecular dynamics(MD)and contact theory based on Greenwood-Williamson(GW)model is made.Lower roughness causes the adhesive interaction to weaken,showing the better consistency between the calculated results by MD and those from the theoretical model.The simulations of the sliding show that the substrate wear decreases with the mol%of Zn increasing,due to the fact that the diffusion movements of Zn atoms in substrate are blocked during the sliding because of the hexagonal close packed(hcp)structure of Zn.
基金supported by National Natural Science Foundation of China grant 11861131004,11771040,91430106supported by Natural Science Foundation of China grant 11871339,11861131004,11571314,11471214 and the One Thousand Plan of China for young scientists.
文摘In this paper,we develop the residual based a posteriori error estimates and the corresponding adaptive mesh refinement algorithm for atomistic/continuum(a/c)coupling with finite range interactions in two dimensions.We have systematically derived a new explicitly computable stress tensor formula for finite range in-teractions.In particular,we use the geometric reconstruction based consistent atomistic/continuum(GRAC)coupling scheme,which is quasi-optimal if the continuum model is discretized by P1 finite elements.The numerical results of the adaptive mesh refinement algorithm is consistent with the quasi-optimal a priori error estimates.
文摘Friction is a phenomenon observed ubiquitously in daily life,yet its nature is complicated.Friction between rough surfaces is considered to arise primarily because of macroscopic roughness.In contrast,interatomic forces dominate between clean and smooth surfaces.“Superlubricity”,where friction effectively becomes zero,occurs when the ratio of lattice parameters in the pair of surfaces becomes an irrational number.Superlubricity has been found to exist in a limited number of systems,but is a very important phenomenon both in industry and in mechanical engineering.New atomistic research on friction is under way,with the aim of refining theoretical models that consider interactions between atoms beyond mean field theory and experiments using ultrahigh vacuum non-contact atomic force microscopy.Such research is expected to help clarify the nature of microscopic friction,reveal the onset conditions of friction and superlubricity as well as the stability of superlubricity,discover new superlubric systems,and lead to new applications.
基金supported by National Nature Science Foundation of China(Nos.51161003 and 51561031)Nature Science Foundation of Guangxi Province(No.2018GXNSFAA138150)。
文摘The phase field crystal method and Continuum Modeling are applied to study the cooperative dislocation motion of the grain boundary(GB)migration,the manner of the nucleation of the grain and of the grain growth in two dimensions(2 D)under the deviatoric deformation at high temperature.Three types of the nucleation modes of new finding are observed by the phase field crystal simulation:The first mode of the nucleation is generated by the GB splitting into two sub-GBs;the second mode is of the reaction of the sub-GB dislocations,such as,the generation and annihilation of a pair of partial Frank sessile dislocation in 2 D.The process can be considered as the nucleation of dynamic recrystallization;the third mode is caused by two oncoming rows of the dislocations of these sub-GBs,crossing and passing each other to form new gap which is the nucleation place of the new deformed grain.The research is shown that due to the nucleation of different modes the mechanism of the grain growth by means of the sub-GB migration is different,and therefore,the grain growth rates are also different.Under the deviatoric deformation of the applied biaxial strain,the grain growth is faster than that of the grain growth without external applied stress.It is observed that the cooperative dislocation motion of the GB migration under the deviatoric deformation accompanies with local plastic flow and the state of the stress of the system changes sharply.When the system is in the process of recrystallized grain growth,the system energy is in an unstable state due to the release of the strain energy to cause that the reverse movement of the plastic flow occurs.The area growth of the deformed grain is approximately proportional to the strain square and also to the time square.The rule of the time square of the deformed grain growth can also be deduced by establishing the continuum dynamic equation of the biaxial strain-driven migration of the GB.The copper metal is taken as an example of the calculation,and the obtained result is a good agreement with that of the experiment.
基金supported by the Ministry of Science and Technology of China(Grant Nos.2017YFB0702301,2017YFB0702201&2017YFB0702401)the National Natural Science Foundation of China(Grant Nos.51571129,51631005)the Administration of Tsinghua University
文摘This study investigates the formation process of Ni-Nb-Al metallic glasses. To this end, a long-range n-body potential was constructed for the Ni-Nb-Al ternary metal system, and applied to atomistic simulations. The simulations not only showed the physical origins of the amorphous phase formation, but also quantitatively predicted a hexagonal compositional region that energetically favors the glass formation. The energy difference between the solid solution and metallic glass, which generates the amorphization driving force(ADF), was suggested to indicate the glass-formation ability(GFA) of each alloy. Based on the computed ADFs, the Ni55 Nb25 Al20 alloy exhibited the highest GFA among the Ni-Nb-Al members, implying that the glass formed by this amorphous alloy is more thermodynamically stable than other alloys in the system. In a Voronoi tessellation analysis, the knee point of the coordination-number distribution curve corresponded to the glass-formation region of the Ni-NbAl system.
基金the National Key Research and Development Program of China(No.2016YFB0701304 and 2017YFB0306201)the Natural Science Foundation of China(Nos.51671195 and 91960202)+4 种基金the Frontier and Key Projects of the Chinese Academy of Sciences(Nos.QYZDJ-SSW-JSC031-01 and XXH13506-304)the Natural Science Foundation of Liaoning(No.20180510032)the Aeronautical Science Foundation of China(No.20160292002)the Strategic Priority Research Program of Chinese Academy of Sciences(No.XDC01000000)The Project is sponsored by the“Liaoning BaiQianWan”Talents Program。
文摘As one of the fundamental outcomes of dislocation self-interaction,dislocation dipoles have an important influence on the plastic deformation of materials,especially on fatigue and creep.In this work,superdislocation dipoles inγ-TiAl andα_(2)-Ti_(3)Al were systematically investigated by atomistic simulations,with a variety of dipole heights,orientations and annealing tempe ratures.The results indicate that non-screw super-dipoles transform into locally stable dipolar or reconstructed cores at low temperature,while into isolated or interconnected point defect clusters and stacking fault tetrahedra at high temperature via short-range diffu sion.Non-screw super-dipoles inγ-TiAl andα_(2)-Ti_(3)Al exhibit similar features as fcc and hcp metals,respectively.Generally,over long-term annealing where diffusion is significant,60°superdipoles inγ-TiAl are stable,whereas the stability of super-dipoles inα2-Ti3 Al increases with dipole height and orientation angle.The influence on mechanical properties can be well evaluated by integrating these results into mesoscale or constitutive models.
文摘Graphene nanopore has been extensively employed in nanoscale sensing devices due to its outstanding properties.The understanding of its mechanical properties at nanoscale is crucial for sensing improvement.In this work,the mechanical proper ties of graphene nanopore are t hus investigated using the atomistic finite element met hod.Four graphene models with different pore shapes(circle(CR),horizontal rec tangle(RH),vertical rec tangle(RV)and square(SQ))in sub-5nm size,which could be successfully fabricated experimentally,have been studied here.The force normal to a pore rim is applied to mimic the impact force due to a fluid flow.As expected,the strength of nanoholed graphene is pore size dependent.Increasing pore size results in the reduction in its str ength.Comparing bet ween different pore shapes with comparable sizes,the order of pore st rength is CR>RH>RV>SQ.In addition,two different corner st rue tu res(V-like or zigzag and C-like or armchair corners)are observed,where the V-like st rue ture causes higher tensile stress.Besides,we find that the highest tensile stress is produced at the corner in all cases.This finding suggests the corners as an origin of pore fracture.The results of RH and RV highlight the impact of a direction of pore orientation on mechanical properties.Aligning a long side of a pore along the zigzag direction gains more tensile stress,while aligning on an armchair side causes a deflection.Not only the pore geometry and size,but also the pore orientation is crucial for defining the mechanical properties of nanopores.
文摘Under the support of the National Natural Science Foundation of China,the research team led by Prof.Zhang Ze(张泽)and Prof.Wang JiangWei(王江伟)at the Center of Electron Microscopy and State Key Laboratory of Silicon Materials,School of Materials Science and Engineering,Zhejiang University,revealed the atomistic mechanism of disconnection-mediated grain boundary migrations in metallic nanostructures,which was published in Nature Communications(2019,10:156).
文摘Subject Code:A02With the support by the National Natural Science Foundation of China,Prof.Zhang Zhong(张忠)and Prof.Liu Luqi(刘璐琪)from the National Center for Nanoscience and Technology,China,and Prof.Xu Zhiping(徐志平)from Tsinghua University developed a bubble loading technique to induce the
