Pronounced compositional fluctuations in CrMnFeCoNi high-entropy alloys(HEAs)lead to variations of the stacking-fault energy(SFE),which dominates the dislocation behavior and mechanical properties.However,studies on t...Pronounced compositional fluctuations in CrMnFeCoNi high-entropy alloys(HEAs)lead to variations of the stacking-fault energy(SFE),which dominates the dislocation behavior and mechanical properties.However,studies on the underlying dislocation behaviors and deformation mechanisms as a function of composition(Cr/Ni ratio)within CrMnFeCoNi HEAs are largely lacking,which hinders further understanding of the composition-structure-property relationships for the rational design of HEAs.Atomistic simulations were employed in this study to investigate the core structures and dynamic behaviors of a/2<110>edge dislocations in non-equiatomic CrMnFeCoNi HEA,as well as its plasticity mechanisms.The results show that the core structure of a/2<110>edge dislocations is planar after energy minimization,but with significant variations in the separation distance between two partial dislocations along the dislocation line owing to the complex local composition.The effects of the Cr/Ni ratio on the dislocation-solute interactions during dislocation gliding were calculated and discussed.Additionally,snapshots of dislocation motion under shear stress were analyzed.The observations indicate that the strengthening of the non-equiatomic CrMnFeCoNi HEA with increasing Cr concentration is not contributed by the expected solute/dislocation interactions,but the observed events of edge extended dislocation climbing through jog nucleation.The unusual but reasonable dislocation climbing phenomenon and the resultant strengthening observed in this study open extraordinary opportunities for obtaining outstanding mechanical properties in non-equiatomic CrMnFeCoNi HEAs by tailoring the compositional variations.展开更多
MicroMagnetic.jl is an open-source Julia package for micromagnetic and atomistic simulations.Using the features of the Julia programming language,MicroMagnetic.jl supports CPU and various GPU platforms,including NVIDI...MicroMagnetic.jl is an open-source Julia package for micromagnetic and atomistic simulations.Using the features of the Julia programming language,MicroMagnetic.jl supports CPU and various GPU platforms,including NVIDIA,AMD,Intel,and Apple GPUs.Moreover,MicroMagnetic.jl supports Monte Carlo simulations for atomistic models and implements the nudged-elastic-band method for energy barrier computations.With built-in support for double and single precision modes and a design allowing easy extensibility to add new features,MicroMagnetic.jl provides a versatile toolset for researchers in micromagnetics and atomistic simulations.展开更多
The interactions of He with dissociated screw dislocations in face-centered-cubic （fcc） Ni are investigated by using molecular dynamics simulations based on an embedded-atom method model. The binding and formation e...The interactions of He with dissociated screw dislocations in face-centered-cubic （fcc） Ni are investigated by using molecular dynamics simulations based on an embedded-atom method model. The binding and formation energies of interstitial He in and near Shockley partial cores are calculated. The results show that interstitial He atoms at tetrahedral sites in the perfect fee lattice and atoms occupying sites one plane above or below one of the two Shockley partial cores exhibit the strongest binding energy. The attractive or repulsive nature of the interaction between interstitial He and the screw dislocation depends on the relative position of He to these strong binding sites. In addition, the effect of He on the dissociation of screw dislocations are investigated. It is found that Fie atoms homogeneously distributed in the glide plane can reduce the stacking fault width.展开更多
Deformation twinning, i.e., twin nucleation and twin growth （or twin boundary migration, TBM） activated by impinged basal slip at a symmetrical tilt grain boundary in HCP Mg, was examined with molecular dynamics （M...Deformation twinning, i.e., twin nucleation and twin growth （or twin boundary migration, TBM） activated by impinged basal slip at a symmetrical tilt grain boundary in HCP Mg, was examined with molecular dynamics （MD） simulations. The results show that the {1^-1^-21}-type twinning acts as the most preferential mode of twinning. Once such twins are formed, they are almost ready to grow. The TBM of such twins is led by pure atomic shuffling events. A secondary mode of twinning can also occur in our simulations. The {112^-2} twinning is observed at 10 K as the secondary twin. This secondary mode of twinning shows different energy barriers for nucleation as well as for growth compared with the {1^-1^-21}-type twining. In particular, TBMs in this case is triggered intrinsically by pyramidal slip at its twin boundary.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
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
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
Characteristic shock effects in quartz serve as a key indicator of historic impacts at geologic sites.Despite this geologic significance,atomistic details of structural transformations of quartz under high pressure an...Characteristic shock effects in quartz serve as a key indicator of historic impacts at geologic sites.Despite this geologic significance,atomistic details of structural transformations of quartz under high pressure and shock compression remain poorly understood.This ambiguity is evidenced by conflicting experimental observations of both amorphization and transitions to crystalline polymorphs.Utilizing a newly developed machine-learning interatomic potential,we examine the response ofα-quartz to shock compression with a peak pressure of 56 GPa over nanosecond timescales.We observe initial amorphization of quartz before crystallization into a d-NiAs-structured silica phase with disorder on the silicon sublattice,accompanied by the formation of domains with partial order of silicon.Investigating a variety of strain conditions of quartz enables us to identify nonhydrostatic stress and strain states that allow for direct diffusionless transformation to rosiaitestructured silica.展开更多
The rapid advancements in ultrafast laser technology have paved the way forpumping and probing the out-of-equilibrium dynamics of nuclei in crystals.However,interpreting these experiments is extremely challenging due ...The rapid advancements in ultrafast laser technology have paved the way forpumping and probing the out-of-equilibrium dynamics of nuclei in crystals.However,interpreting these experiments is extremely challenging due to the complex nonlinear responses in systems where lattice excitations interact,particularly in crystals composed of light atoms or at low temperatures where the quantum nature of ions becomes significant.In this work,we address the nonequilibrium quantum ionic dynamics from first principles.Our approach is general and can be applied to simulate any crystal,in combination with a first-principles treatment of electrons or external machine-learning potentials.It is implemented by leveraging the nonequilibrium time-dependent self-consistent harmonic approximation(TD-SCHA),with a stable,energy-conserving,correlated stochastic integration scheme that achieves an accuracy of O(dt^(3)).We benchmark the method with both a simple onedimensional model to test its accuracy and a realistic 40-atom cell of SrTiO_(3)under THz laser pump,paving the way for simulations of ultrafast THz-Xraypump-probe spectroscopy like those performed in synchrotron facilities.展开更多
In this article,reference 43 was incorrectly given as‘Erhard,L.C.,Rohrer,V.,Albe,K.,and Deringer,V.L.,Modelling atomic and nanoscale structure in the silicon-oxygen system through active machine learning,https://arxi...In this article,reference 43 was incorrectly given as‘Erhard,L.C.,Rohrer,V.,Albe,K.,and Deringer,V.L.,Modelling atomic and nanoscale structure in the silicon-oxygen system through active machine learning,https://arxiv.org/abs/2309.03587(2023)’and should have read‘Erhard,L.C.,Rohrer,J.,Albe,K.et al.Modelling atomic and nanoscale structure in the silicon–oxygen system through active machine learning.Nat Commun 15,1927(2024).https://doi.org/10.1038/s41467-024-45840-9’.展开更多
In this article,in Equations(18)and(20),open curly brackets were inserted within round brackets and has been removed.The original article has been corrected.Open Access This article is licensed under a Creative Common...In this article,in Equations(18)and(20),open curly brackets were inserted within round brackets and has been removed.The original article has been corrected.Open Access This article is licensed under a Creative Commons Attribution 4.0 International License,which permits use,sharing,adaptation,distribution and reproduction in any medium or format,as long as you give appropriate credit to the original author(s)and the source,provide a link to the Creative Commons licence,and indicate if changes were made.The images or other third party material in this article are included in the article’s Creative Commons licence,unless indicated otherwise in a credit line to the material.If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use,you will need to obtain permission directly from the copyright holder.To view a copy of this licence,visit http://creativecommons.org/licenses/by/4.0/.展开更多
Calcium carbonate(CaCO_(3))is a crucial mineral with great scientific relevance in biomineralization and geoscience.However,excessive precipitation of CaCO_(3)is posing a threat to industrial production and the aquati...Calcium carbonate(CaCO_(3))is a crucial mineral with great scientific relevance in biomineralization and geoscience.However,excessive precipitation of CaCO_(3)is posing a threat to industrial production and the aquatic environment.The utilization of chemical inhibitors is typically considered an economical and successful route for addressing the scaling issues,while the underlying mechanism is still debated and needs to be further investigated.In this context,a deep understanding of the crystallization process of CaCO_(3)and how the inhibitors interact with CaCO_(3)nuclei and crystals are of great significance in evaluating the performance of scale inhibitors.In recent years,with the rapid development of computing facilities,computer simulations have provided an atomic-level perspective on the kinetics and thermodynamics of possible association events in CaCO_(3)solutions as well as the predictions of nucleation pathway and growth mechanism of CaCO_(3)crystals as a complement to experiment.This review surveys several computational methods and their achievements in this field with a focus on analyzing the functional mechanisms of different types of inhibitors.A general discussion of the current challenges and future directions in applying atomistic simulations to the discovery,design,and development of more effective water-scale inhibitors is also discussed.展开更多
This paper investigates the temperature and loading rate dependencies of the critical stress intensity fac-tor(KIC)for dislocation nucleation at crack tips.We develop a new KIC formula with a generalized form by incor...This paper investigates the temperature and loading rate dependencies of the critical stress intensity fac-tor(KIC)for dislocation nucleation at crack tips.We develop a new KIC formula with a generalized form by incorporating the atomistic reaction pathway analysis into Transition State Theory(TST),which cap-tures the KIC of the first dislocation nucleation event at crack tips and its sensitivity to temperature and loading rates.We use this formula and atomistic modeling information to specifically calculate the KIC for quasi-two-dimensional crack tips located at various slant twin boundaries in nano-twinned TiAl al-loys across a wide range of temperatures and strain rates.Our findings reveal that twinning dislocation nucleation at the crack tip dominates crack propagation when twin boundaries(TBs)are tilted at 15.79°and 29.5°.Conversely,when TBs tilt at 45.29°,54.74°,and 70.53°,dislocation slip becomes the preferred mode.Additionally,at TB tilts of 29.5°and 70.53°,at higher temperatures above 800 K and typical exper-imental loading rates,both dislocation nucleation modes can be activated with nearly equal probability.This observation is particularly significant as it highlights scenarios that molecular dynamics simulations,due to their time scale limitations,cannot adequately explore.This insight underscores the importance of analyzing temperature and loading rate dependencies of the KIC to fully understand the competing mechanisms of dislocation nucleation and their impact on material behavior.展开更多
The mechanical properties of Mg–Al–Ca alloys are significantly affected by their Laves phases,including the Al_(2)Ca phase.Laves phases are generally considered to be brittle and have a detrimental effect on the duc...The mechanical properties of Mg–Al–Ca alloys are significantly affected by their Laves phases,including the Al_(2)Ca phase.Laves phases are generally considered to be brittle and have a detrimental effect on the ductility of Mg.Recently,the Al_(2)Ca phase was shown to undergo plastic deformation in a dilute Mg-Al-Ca alloy to increase the ductility and work hardening of the alloy.In the present study,we investigated the extent to which the deformation of Al_(2)Ca is driven by dislocations in the Mg matrix by simulating the interactions between the basal edge dislocations and Al_(2)Ca particles.In particular,the effects of the interparticle spacing,particle orientation,and particle size were considered.Shearing of small particles and dislocation cross-slips near large particles were observed.Both events contribute to strengthening,and accommodate to plasticity.The shear resistance of the dislocation to bypass the particles increased as the particle size increased.The critical resolved shear stress(CRSS)for activating dislocations and stacking faults was easier to reach for small Al_(2)Ca particles owing to the higher local shear stress,which is consistent with the experimental observations.Overall,this work elucidates the driving force for Al_(2)Ca particles in Mg–Al–Ca alloys to undergo plastic deformation.展开更多
Grain boundary(GB)segregation substantially influences the mechanical properties and performance of magnesium(Mg).Atomic-scale modeling,typically using ab-initio or semi-empirical approaches,has mainly focused on GB s...Grain boundary(GB)segregation substantially influences the mechanical properties and performance of magnesium(Mg).Atomic-scale modeling,typically using ab-initio or semi-empirical approaches,has mainly focused on GB segregation at highly symmetric GBs in Mg alloys,often failing to capture the diversity of local atomic environments and segregation energies,resulting in inaccurate structure-property predictions.This study employs atomistic simulations and machine learning models to systematically investigate the segregation behavior of common solute elements in polycrystalline Mg at both 0 K and finite temperatures.The machine learning models accurately predict segregation thermodynamics by incorporating energetic and structural descriptors.We found that segregation energy and vibrational free energy follow skew-normal distributions,with hydrostatic stress,an indicator of excess free volume,emerging as an important factor influencing segregation tendency.The local atomic environment's flexibility,quantified by flexibility volume,is also crucial in predicting GB segregation.Comparing the grain boundary solute concentrations calculated via the Langmuir-Mc Lean isotherm with experimental data,we identified a pronounced segregation tendency for Nd,highlighting its potential for GB engineering in Mg alloys.This work demonstrates the powerful synergy of atomistic simulations and machine learning,paving the way for designing advanced lightweight Mg alloys with tailored properties.展开更多
Molecular dynamics （MD） simulations of monocrystalline copper （100） surface during nanomachining process were performed based on a new 3D simulation model. The material removal mechanism and system temperature dis...Molecular dynamics （MD） simulations of monocrystalline copper （100） surface during nanomachining process were performed based on a new 3D simulation model. The material removal mechanism and system temperature distribution were discussed. The simulation results indicate that the system temperature distribution presents a roughly concentric shape, a steep temperature gradient is observed in diamond cutting tool, and the highest temperature is located in chip. Centrosymmetry parameter method was used to monitor defect structures. Dislocations and vacancies are the two principal types of defect structures. Residual defect structures impose a major change on the workpiece physical properties and machined surface quality. The defect structures in workpiece are temperature dependent. As the temperature increases, the dislocations are mainly mediated from the workpiece surface, while the others are dissociated into point defects. The relatively high cutting speed used in nanomachining results in less defect structures, beneficial to obtain highly machined surface quality.展开更多
The deformation behavior in magnesium single crystal under c-axis tension is investigated in a temperature range between 250 K and 570 K by molecular dynamics simulations. At a low temperature, twinning and shear band...The deformation behavior in magnesium single crystal under c-axis tension is investigated in a temperature range between 250 K and 570 K by molecular dynamics simulations. At a low temperature, twinning and shear bands are found to be the main deformation mechanisms. In particular, the {102} tension twins with the reorientation angle of about 90 °are observed in the simulations. The mechanisms of {102} twinning are illustrated by the simulated motion of atoms. Moreover, grain nucleation and growth are found to be accompanied with the {102} twinning. At temperatures above 450 K, the twin frequency decreases with increasing temperature. The {102} extension twin almost disappears at the temperature of 570 K. The non-basal slip plays an important role on the tensile deformation in magnesium single crystal at high temperatures.展开更多
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
The phenomenon of interfacial fracture, as manifested by atom- istic cleavage, debonding and dislocation emission, provides a challenge for combined atomistic-continuum analysis. As a precursor for fully coupled atomi...The phenomenon of interfacial fracture, as manifested by atom- istic cleavage, debonding and dislocation emission, provides a challenge for combined atomistic-continuum analysis. As a precursor for fully coupled atomistic-continuum simulation of interfacial fracture, we focus here on the atomistic behavior within a nanoscopic core surrounding the crack tip. The inter-atomic potential under Em- bedded Atom Method is recapitulated to form an essential framework of atomistic simulation. 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 the brittle-to-ductile transition of homogeneous materials. We further observe that the near tip mode mixity dictates the nanoscopic profile near an interfacial crack tip. A zigzag interface structure is simulated which plays a significant role in the dislocation emission from an interfacial crack tip, as will be explored in the second part of this investigation.展开更多
基金supported by the National Natural Science Foundation of China(No.52275352)the National Key Research and Development Program of China(No.2022YFB3706902)Inner Mongolia-SJTU Science and Technology Cooperation Special Project(No.2023XYJG0001-01-01).
文摘Pronounced compositional fluctuations in CrMnFeCoNi high-entropy alloys(HEAs)lead to variations of the stacking-fault energy(SFE),which dominates the dislocation behavior and mechanical properties.However,studies on the underlying dislocation behaviors and deformation mechanisms as a function of composition(Cr/Ni ratio)within CrMnFeCoNi HEAs are largely lacking,which hinders further understanding of the composition-structure-property relationships for the rational design of HEAs.Atomistic simulations were employed in this study to investigate the core structures and dynamic behaviors of a/2<110>edge dislocations in non-equiatomic CrMnFeCoNi HEA,as well as its plasticity mechanisms.The results show that the core structure of a/2<110>edge dislocations is planar after energy minimization,but with significant variations in the separation distance between two partial dislocations along the dislocation line owing to the complex local composition.The effects of the Cr/Ni ratio on the dislocation-solute interactions during dislocation gliding were calculated and discussed.Additionally,snapshots of dislocation motion under shear stress were analyzed.The observations indicate that the strengthening of the non-equiatomic CrMnFeCoNi HEA with increasing Cr concentration is not contributed by the expected solute/dislocation interactions,but the observed events of edge extended dislocation climbing through jog nucleation.The unusual but reasonable dislocation climbing phenomenon and the resultant strengthening observed in this study open extraordinary opportunities for obtaining outstanding mechanical properties in non-equiatomic CrMnFeCoNi HEAs by tailoring the compositional variations.
基金supported by the National Key R&D Program of China(Grant No.2022YFA1403603)the Strategic Priority Research Program of Chinese Academy of Sciences(Grant No.XDB33030100)+2 种基金the National Natural Science Fund for Distinguished Young Scholar(Grant No.52325105)the National Natural Science Foundation of China(Grant Nos.12374098,11974021,and 12241406)the CAS Project for Young Scientists in Basic Research(Grant No.YSBR-084).
文摘MicroMagnetic.jl is an open-source Julia package for micromagnetic and atomistic simulations.Using the features of the Julia programming language,MicroMagnetic.jl supports CPU and various GPU platforms,including NVIDIA,AMD,Intel,and Apple GPUs.Moreover,MicroMagnetic.jl supports Monte Carlo simulations for atomistic models and implements the nudged-elastic-band method for energy barrier computations.With built-in support for double and single precision modes and a design allowing easy extensibility to add new features,MicroMagnetic.jl provides a versatile toolset for researchers in micromagnetics and atomistic simulations.
基金Supported by the Program of International S&T Cooperation under Grant No 2014DFG60230the Strategically Leading Program of the Chinese Academy of Sciences under Grant No XDA02040100+1 种基金the Shanghai Municipal Science and Technology Commission under Grant No 13ZR1448000the National Natural Science Foundation of China under Grant No 11505266
文摘The interactions of He with dissociated screw dislocations in face-centered-cubic （fcc） Ni are investigated by using molecular dynamics simulations based on an embedded-atom method model. The binding and formation energies of interstitial He in and near Shockley partial cores are calculated. The results show that interstitial He atoms at tetrahedral sites in the perfect fee lattice and atoms occupying sites one plane above or below one of the two Shockley partial cores exhibit the strongest binding energy. The attractive or repulsive nature of the interaction between interstitial He and the screw dislocation depends on the relative position of He to these strong binding sites. In addition, the effect of He on the dissociation of screw dislocations are investigated. It is found that Fie atoms homogeneously distributed in the glide plane can reduce the stacking fault width.
基金Project(2012CB932202)supported by the National Basic Research Program of ChinaProjects(50890174,50971088)supported by the National Natural Science Foundation of China
文摘Deformation twinning, i.e., twin nucleation and twin growth （or twin boundary migration, TBM） activated by impinged basal slip at a symmetrical tilt grain boundary in HCP Mg, was examined with molecular dynamics （MD） simulations. The results show that the {1^-1^-21}-type twinning acts as the most preferential mode of twinning. Once such twins are formed, they are almost ready to grow. The TBM of such twins is led by pure atomic shuffling events. A secondary mode of twinning can also occur in our simulations. The {112^-2} twinning is observed at 10 K as the secondary twin. This secondary mode of twinning shows different energy barriers for nucleation as well as for growth compared with the {1^-1^-21}-type twining. In particular, TBMs in this case is triggered intrinsically by pyramidal slip at its twin boundary.
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 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.
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support by the Deutsche Forschungsgemeinschaft(DFG,Grant no.405621137,405621160)。
文摘Characteristic shock effects in quartz serve as a key indicator of historic impacts at geologic sites.Despite this geologic significance,atomistic details of structural transformations of quartz under high pressure and shock compression remain poorly understood.This ambiguity is evidenced by conflicting experimental observations of both amorphization and transitions to crystalline polymorphs.Utilizing a newly developed machine-learning interatomic potential,we examine the response ofα-quartz to shock compression with a peak pressure of 56 GPa over nanosecond timescales.We observe initial amorphization of quartz before crystallization into a d-NiAs-structured silica phase with disorder on the silicon sublattice,accompanied by the formation of domains with partial order of silicon.Investigating a variety of strain conditions of quartz enables us to identify nonhydrostatic stress and strain states that allow for direct diffusionless transformation to rosiaitestructured silica.
基金funded by the Swiss National Science Foundation(SNSF,mobility fellowship P500PT\_217861)the Department of Navy award N00014-20-1-2418 issued by the Office of Naval Research and Robert Bosch LLC.L.M.thanks the European Union under the program Horizon 2020 for the award and funding of the MSCA individual fellowship(grant number 101018714)Computational resources were provided by the FAS Division of Science Research Computing Group at Harvard University.
文摘The rapid advancements in ultrafast laser technology have paved the way forpumping and probing the out-of-equilibrium dynamics of nuclei in crystals.However,interpreting these experiments is extremely challenging due to the complex nonlinear responses in systems where lattice excitations interact,particularly in crystals composed of light atoms or at low temperatures where the quantum nature of ions becomes significant.In this work,we address the nonequilibrium quantum ionic dynamics from first principles.Our approach is general and can be applied to simulate any crystal,in combination with a first-principles treatment of electrons or external machine-learning potentials.It is implemented by leveraging the nonequilibrium time-dependent self-consistent harmonic approximation(TD-SCHA),with a stable,energy-conserving,correlated stochastic integration scheme that achieves an accuracy of O(dt^(3)).We benchmark the method with both a simple onedimensional model to test its accuracy and a realistic 40-atom cell of SrTiO_(3)under THz laser pump,paving the way for simulations of ultrafast THz-Xraypump-probe spectroscopy like those performed in synchrotron facilities.
文摘In this article,reference 43 was incorrectly given as‘Erhard,L.C.,Rohrer,V.,Albe,K.,and Deringer,V.L.,Modelling atomic and nanoscale structure in the silicon-oxygen system through active machine learning,https://arxiv.org/abs/2309.03587(2023)’and should have read‘Erhard,L.C.,Rohrer,J.,Albe,K.et al.Modelling atomic and nanoscale structure in the silicon–oxygen system through active machine learning.Nat Commun 15,1927(2024).https://doi.org/10.1038/s41467-024-45840-9’.
文摘In this article,in Equations(18)and(20),open curly brackets were inserted within round brackets and has been removed.The original article has been corrected.Open Access This article is licensed under a Creative Commons Attribution 4.0 International License,which permits use,sharing,adaptation,distribution and reproduction in any medium or format,as long as you give appropriate credit to the original author(s)and the source,provide a link to the Creative Commons licence,and indicate if changes were made.The images or other third party material in this article are included in the article’s Creative Commons licence,unless indicated otherwise in a credit line to the material.If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use,you will need to obtain permission directly from the copyright holder.To view a copy of this licence,visit http://creativecommons.org/licenses/by/4.0/.
基金the financial support from the Natural Sciences and Engineering Research Council(NSERC)under Alliance Program(grant no.ALLRP 557113-20)the Canada Research Chairs Program。
文摘Calcium carbonate(CaCO_(3))is a crucial mineral with great scientific relevance in biomineralization and geoscience.However,excessive precipitation of CaCO_(3)is posing a threat to industrial production and the aquatic environment.The utilization of chemical inhibitors is typically considered an economical and successful route for addressing the scaling issues,while the underlying mechanism is still debated and needs to be further investigated.In this context,a deep understanding of the crystallization process of CaCO_(3)and how the inhibitors interact with CaCO_(3)nuclei and crystals are of great significance in evaluating the performance of scale inhibitors.In recent years,with the rapid development of computing facilities,computer simulations have provided an atomic-level perspective on the kinetics and thermodynamics of possible association events in CaCO_(3)solutions as well as the predictions of nucleation pathway and growth mechanism of CaCO_(3)crystals as a complement to experiment.This review surveys several computational methods and their achievements in this field with a focus on analyzing the functional mechanisms of different types of inhibitors.A general discussion of the current challenges and future directions in applying atomistic simulations to the discovery,design,and development of more effective water-scale inhibitors is also discussed.
基金supported by the China Scholarship Council(Grant No.202007865002)the National Natural Science Foundation of China(Grant Nos.51865027,52065036,and 52065037)+2 种基金the Educational Unveiling Leadership Project of Gansu Province of China(Grant No.2021jyjbgs01)the support by JSPS KAKENHI(Grant No.JP23K20037)MEXT Programs(Grant Nos.JPMXP1122684766,JPMXP1020230325,and JPMXP1020230327).
文摘This paper investigates the temperature and loading rate dependencies of the critical stress intensity fac-tor(KIC)for dislocation nucleation at crack tips.We develop a new KIC formula with a generalized form by incorporating the atomistic reaction pathway analysis into Transition State Theory(TST),which cap-tures the KIC of the first dislocation nucleation event at crack tips and its sensitivity to temperature and loading rates.We use this formula and atomistic modeling information to specifically calculate the KIC for quasi-two-dimensional crack tips located at various slant twin boundaries in nano-twinned TiAl al-loys across a wide range of temperatures and strain rates.Our findings reveal that twinning dislocation nucleation at the crack tip dominates crack propagation when twin boundaries(TBs)are tilted at 15.79°and 29.5°.Conversely,when TBs tilt at 45.29°,54.74°,and 70.53°,dislocation slip becomes the preferred mode.Additionally,at TB tilts of 29.5°and 70.53°,at higher temperatures above 800 K and typical exper-imental loading rates,both dislocation nucleation modes can be activated with nearly equal probability.This observation is particularly significant as it highlights scenarios that molecular dynamics simulations,due to their time scale limitations,cannot adequately explore.This insight underscores the importance of analyzing temperature and loading rate dependencies of the KIC to fully understand the competing mechanisms of dislocation nucleation and their impact on material behavior.
基金funded by the National Natural Science Foundation of China(nos.51631006 and 51825101)。
文摘The mechanical properties of Mg–Al–Ca alloys are significantly affected by their Laves phases,including the Al_(2)Ca phase.Laves phases are generally considered to be brittle and have a detrimental effect on the ductility of Mg.Recently,the Al_(2)Ca phase was shown to undergo plastic deformation in a dilute Mg-Al-Ca alloy to increase the ductility and work hardening of the alloy.In the present study,we investigated the extent to which the deformation of Al_(2)Ca is driven by dislocations in the Mg matrix by simulating the interactions between the basal edge dislocations and Al_(2)Ca particles.In particular,the effects of the interparticle spacing,particle orientation,and particle size were considered.Shearing of small particles and dislocation cross-slips near large particles were observed.Both events contribute to strengthening,and accommodate to plasticity.The shear resistance of the dislocation to bypass the particles increased as the particle size increased.The critical resolved shear stress(CRSS)for activating dislocations and stacking faults was easier to reach for small Al_(2)Ca particles owing to the higher local shear stress,which is consistent with the experimental observations.Overall,this work elucidates the driving force for Al_(2)Ca particles in Mg–Al–Ca alloys to undergo plastic deformation.
基金Z.X.and T.A.S.acknowledge the financial support by the German Research Foundation(DFG)(Grant Nr.505716422)T.A.S.are grateful for the financial support from the DFG(Grant Nr.AL1343/7-1,AL1343/8-1 and Yi 103/3-1)+4 种基金Z.X.,S.K.K.and U.K.acknowledge financial support by the DFG through the projects A05,A07 and C02 of the SFB1394 StructuralChemical Atomic Complexity-From Defect Phase Diagrams to Material Properties,project ID 409476157Additionally,Z.X.and S.K.K.are grateful for funding from the European Research Council(ERC)under the European Union’s Horizon 2020 research and innovation program(grant agreement No.852096 FunBlocks)J.G.acknowledges funding from the French National Research Agency(ANR),Grant ANR-21-CE08-0001(ATOUUM)and ANR-22-CE92-0058-01(SILA)The authors gratefully acknowledge the computing time provided to them at the NHR Center NHR4CES at RWTH Aachen University(project number p0020431 and p0020267)。
文摘Grain boundary(GB)segregation substantially influences the mechanical properties and performance of magnesium(Mg).Atomic-scale modeling,typically using ab-initio or semi-empirical approaches,has mainly focused on GB segregation at highly symmetric GBs in Mg alloys,often failing to capture the diversity of local atomic environments and segregation energies,resulting in inaccurate structure-property predictions.This study employs atomistic simulations and machine learning models to systematically investigate the segregation behavior of common solute elements in polycrystalline Mg at both 0 K and finite temperatures.The machine learning models accurately predict segregation thermodynamics by incorporating energetic and structural descriptors.We found that segregation energy and vibrational free energy follow skew-normal distributions,with hydrostatic stress,an indicator of excess free volume,emerging as an important factor influencing segregation tendency.The local atomic environment's flexibility,quantified by flexibility volume,is also crucial in predicting GB segregation.Comparing the grain boundary solute concentrations calculated via the Langmuir-Mc Lean isotherm with experimental data,we identified a pronounced segregation tendency for Nd,highlighting its potential for GB engineering in Mg alloys.This work demonstrates the powerful synergy of atomistic simulations and machine learning,paving the way for designing advanced lightweight Mg alloys with tailored properties.
基金Project (50925521) supported by the National Natural Science Fund for Distinguished Young Scholars of China
文摘Molecular dynamics （MD） simulations of monocrystalline copper （100） surface during nanomachining process were performed based on a new 3D simulation model. The material removal mechanism and system temperature distribution were discussed. The simulation results indicate that the system temperature distribution presents a roughly concentric shape, a steep temperature gradient is observed in diamond cutting tool, and the highest temperature is located in chip. Centrosymmetry parameter method was used to monitor defect structures. Dislocations and vacancies are the two principal types of defect structures. Residual defect structures impose a major change on the workpiece physical properties and machined surface quality. The defect structures in workpiece are temperature dependent. As the temperature increases, the dislocations are mainly mediated from the workpiece surface, while the others are dissociated into point defects. The relatively high cutting speed used in nanomachining results in less defect structures, beneficial to obtain highly machined surface quality.
基金supported by National Natural Science Foundation of China (GrantNos.11072026 and 10632020)the Fundamental Research Funds for the Central Universities, and finalized during a sabbatical leave of D.S. at the Graduate Institute of Ferrous Technology (G.I.F.T.) of POSTECHPohang, Korea as part of an International Outgoing Fellowship (Marie Curie Actions) of the 7th Programme of the European Commission
文摘The deformation behavior in magnesium single crystal under c-axis tension is investigated in a temperature range between 250 K and 570 K by molecular dynamics simulations. At a low temperature, twinning and shear bands are found to be the main deformation mechanisms. In particular, the {102} tension twins with the reorientation angle of about 90 °are observed in the simulations. The mechanisms of {102} twinning are illustrated by the simulated motion of atoms. Moreover, grain nucleation and growth are found to be accompanied with the {102} twinning. At temperatures above 450 K, the twin frequency decreases with increasing temperature. The {102} extension twin almost disappears at the temperature of 570 K. The non-basal slip plays an important role on the tensile deformation in magnesium single crystal at high temperatures.
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 combined atomistic-continuum analysis. As a precursor for fully coupled atomistic-continuum simulation of interfacial fracture, we focus here on the atomistic behavior within a nanoscopic core surrounding the crack tip. The inter-atomic potential under Em- bedded Atom Method is recapitulated to form an essential framework of atomistic simulation. 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 the brittle-to-ductile transition of homogeneous materials. We further observe that the near tip mode mixity dictates the nanoscopic profile near an interfacial crack tip. A zigzag interface structure is simulated which plays a significant role in the dislocation emission from an interfacial crack tip, as will be explored in the second part of this investigation.
