The strengthening effects of alloying elements Re,Ta,and W in the[110](001)dislocation core of theγ/γ'interface are studied by first-principles calculations.From the level of energy the substitution formation en...The strengthening effects of alloying elements Re,Ta,and W in the[110](001)dislocation core of theγ/γ'interface are studied by first-principles calculations.From the level of energy the substitution formation energies and the migration energies of alloying elements are computed and from the level of electron the differential charge density(DCD)and the partial density of states(PDOSs)are computed.Alloying elements above are found to tend to substitute for Al sitesγ'phase by analyzing the substitution formation energy.The calculation results for the migration energies of alloying elements indicate that the stability of the[110](001)dislocation core is enhanced by adding Ta,W,and Re and the strengthening effect of Re is the strongest.Our results agree with the relevant experiments.The electronic structure analysis indicates that the electronic interaction between Re-nearest neighbor(NN)Ni is the strongest.The reason why the doped atoms have different strengthening effects in the[110](001)dislocation core is explained at the level of electron.展开更多
Using the molecular dynamics method,we have constructed two kink models corresponding to the 〈100〉{010} and 〈100〉{011} edge dislocations (EDs) in body centred cubic (bcc) Fe. It is found that the geometric structu...Using the molecular dynamics method,we have constructed two kink models corresponding to the 〈100〉{010} and 〈100〉{011} edge dislocations (EDs) in body centred cubic (bcc) Fe. It is found that the geometric structure of a kink depends on the type of edge dislocation and the structural energies of the atoms sites in the dislocation core region. The formation energies,migration energies and widths of the kinks in different types of EDs are calculated. The results show that formation and migration of the kink in the 〈100〉{010} edge dislocation are difficult. The 〈100〉{011} edge dislocation moves primarily through kink nucleation,rather than kink migration.展开更多
Controversial experimental reports on the crystal structure of T 1 precipitates in Al-Li-Cu alloys have ex-isted for a long time,and all of them can be classified into five models.To clarify its ground-state atomic st...Controversial experimental reports on the crystal structure of T 1 precipitates in Al-Li-Cu alloys have ex-isted for a long time,and all of them can be classified into five models.To clarify its ground-state atomic structure,herein,we have combined high-throughput first-principles calculations and CALPHAD,as well as aberration-corrected HAADF-STEM experiments.Employing the special quasi-random structure(SQS)and supercell approximation(SPA)methods to simulate the local disorder on Al-Cu sub-lattices,we find that none of the present models can satisfy the phase stability in Al-Li-Cu ternary system based on temperature-dependent convex hull analysis.Using the cluster expansion(CE)formulas,structural predic-tions derived from the five-frame models were performed.Subsequently,by introducing the vibrational contribution to the free energy at aging temperatures,we proposed a novel ground-state T 1 structure that maintains a coherent relationship with Al-matrix at the<112>Al orientation.The underlying phase transition between the variants of T 1 precipitates was further discussed.By means of ab initio molecular dynamics(AIMD)simulations,we resolved the controversy regarding the number of atomic layers con-stituting the T 1 phase and acknowledged the existence of Al-Li corrugated layers.The root cause of this structural distortion is triggered by atomic forces and bondings.Our work can have an positive impact on the novel fourth generation of Al-Cu-Li alloy designs by engineering the T 1 strengthening phase.展开更多
Based on the general theory of dislocation and kink, we have constructed the three kink models corresponding to the 1/2 （111）{011} and 1/2 （111）{112} edge dislocations （EDs） in bcc Fe using the molecular dynamic...Based on the general theory of dislocation and kink, we have constructed the three kink models corresponding to the 1/2 （111）{011} and 1/2 （111）{112} edge dislocations （EDs） in bcc Fe using the molecular dynamics method. We found that the geometric structure of a kink depends on the type of ED and the structural energies of the atom sites in the dislocation core region, as well as the geometric symmetry of the dislocation core and the characteristic of the stacking sequence of atomic plane along the dislocation line. The formation energies and widths of the kinks on the 1/2 （111）{011} and 1/2 （111）{112} EDs are calculated, the formation energies are 0.05eV and 0.04eV, and widths are 6.02b and 6.51b, respectively （b is the magnitude of the Burgers vector）. The small formation energies indicate that the formation of kink in the edge dislocation is very easy in bcc Fe.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
Currently,the preparation of large-size and high-quality hexagonal boron nitride is still an urgent problem.In this study,we investigated the growth and diffusion of boron and nitrogen atoms on the sapphire/h-BN buffe...Currently,the preparation of large-size and high-quality hexagonal boron nitride is still an urgent problem.In this study,we investigated the growth and diffusion of boron and nitrogen atoms on the sapphire/h-BN buffer layer by first-principles calculations based on density functional theory.The surface of the single buffer layer provides several metastable adsorption sites for free B and N atoms due to exothermic reaction.The adsorption sites at the ideal growth point for B atoms have the lowest adsorption energy,but the N atoms are easily trapped by the N atoms on the surface to form N-N bonds.With the increasing buffer layers,the adsorption process of free atoms on the surface changes from exothermic to endothermic.The diffusion rate of B atoms is much higher than that of the N atoms thus the B atoms play a major role in the formation of B-N bonds.The introduction of buffer layers can effectively shield the negative effect of sapphire on the formation of B-N bonds.This makes the crystal growth on the buffer layer tends to two-dimensional growth,beneficial to the uniform distribution of B and N atoms.These findings provide an effective reference for the h-BN growth.展开更多
Multiscale materials modeling as a new technique could offer more accurate predictive capabilities. The most active area of research for multiscale modeling focuses on the concurrent coupling by considering models on ...Multiscale materials modeling as a new technique could offer more accurate predictive capabilities. The most active area of research for multiscale modeling focuses on the concurrent coupling by considering models on disparate scales simultaneously. In this paper, we present a new concurrent multiscale approach, the energy density method（EDM）, which couples the quantum mechanical（QM） and the molecular dynamics（MD） simulations simultaneously. The coupling crossing different scales is achieved by introducing a transition region between the QM and MD domains. In order to construct the energy formalism of the entire system, concept of site energy and weight parameters of disparate scales are introduced.The EDM is applied to the study of the multilayer relaxation of the Ni（001） surface structure and is validated against the periodic density functional theory（DFT） calculations. The results show that the concurrent EDM could combine the accuracy of the DFT description with the low computational cost of the MD simulation and is suitable to the study of the local defects subjected to the influence of the long-range environment.展开更多
Dislocations and other atomic-level defects play a crucial role in determining the macroscopic properties of crystalline materials,but it is extremely difficult to observe the evolution of dislocations due to the limi...Dislocations and other atomic-level defects play a crucial role in determining the macroscopic properties of crystalline materials,but it is extremely difficult to observe the evolution of dislocations due to the limitations of the most advanced experimental techniques.Therefore,in this work,the rapid solidification processes of Ni_(47)Co_(53) alloy at five cooling rates are studied by molecular dynamics simulation,and the evolutions of their microstructures and dislocations are investigated as well.The results show that face-centered cubic(FCC) structures are formed at the low cooling rate,and the crystalline and amorphous mixture appear at the critical cooling rate,and the amorphous are generated at the high cooling rate.The crystallization temperature and crystallinity decrease with cooling rate increasing.Dislocations are few at the cooling rates of 1×10^(11) K/s,5×10^(12) K/s,and 1×10^(13) K/s,and they are most abundant at the cooling rates of 5×10^(11) K/s and1 × 10^(12) K/s,in which their dislocation line lengths are both almost identical.There appear a large number of dislocation reactions at both cooling rates,in which the interconversion between perfect and partial dislocations is primary.The dislocation reactions are more intense at the cooling rate of 5×10^(11) K/s,and the slip of some dislocations leads to the interconversion between FCC structure and hexagonal close packed(HCP) structure,which causes the twin boundaries(TBs) to disappear.The FCC and HCP are in the same atomic layer,and dislocations are formed at the junction due to the existence of TBs at the cooling rate of 1 ×10^(12) K/s.The present research is important in understanding the dislocation mechanism and its influence on crystal structure at atomic scales.展开更多
An effective multiscale simulation which concurrently couples the quantum-mechanical and molecular-mechanical calculations based on the position continuity of atoms is presented.By an iterative procedure,the structure...An effective multiscale simulation which concurrently couples the quantum-mechanical and molecular-mechanical calculations based on the position continuity of atoms is presented.By an iterative procedure,the structure of the dislocation core in face-centered cubic metal is obtained by first-principles calculation and the long-range stress is released by molecular dynamics relaxation.Compared to earlier multiscale methods,the present work couples the long-range strain to the local displacements of the dislocation core in a simpler way with the same accuracy.展开更多
The nucleation and growth behaviors of Ti thin films on Si(100)surfaces at 500 K were investigated via molecular dynamics and Monte Carlo methods.This study focuses on the nucleation characteristics,growth mode,crysta...The nucleation and growth behaviors of Ti thin films on Si(100)surfaces at 500 K were investigated via molecular dynamics and Monte Carlo methods.This study focuses on the nucleation characteristics,growth mode,crystal structure,and surface structure of Ti thin films for use in betavoltaic cells.The results demonstrate that at the initial stage of deposition,the Ti film mixes with the Si substrate at the interface.The surface roughness of the Ti film is influenced by the deposition atomic rate,which is associated with the crystal structure transition in the film,and the stable hexagonal close-packed(HCP)grains in the film are frequently accompanied by the presence of dislocations with an face-centered cubic(FCC)laminated structure.As the deposition rate increases,the growth behavior of the Ti film transitions from random growth orientation to selective growth orientation.Furthermore,the adsorption energies of Ti at different sites on the Si(100)p(2×2)surface were calculated.This was performed to identify the optimal diffusion path of the Ti atoms on the Si(100)surface,which was then found via the transition state search method.展开更多
The early aging Cu precipitations in Fe-3%Cu and Fe-3%Cu-4%Ni ternary alloys are investigated by molecular dynamics （MD） simulations. The results show that the average size of Cu clusters in Fe-3%Cu-4%Ni alloy is la...The early aging Cu precipitations in Fe-3%Cu and Fe-3%Cu-4%Ni ternary alloys are investigated by molecular dynamics （MD） simulations. The results show that the average size of Cu clusters in Fe-3%Cu-4%Ni alloy is larger than that in Fe-3%Cu alloy. The diffusion of Cu is accelerated by Ni according to the mean square displacement （MSD）. Furthermore, the whole formation process of Cu-rich clusters is analyzed in detail, and it is found that the presence of Ni promotes small Cu-rich clusters to be combined into big ones. Ni atoms prefer to stay at the combination positions of small clusters energetically due to a large number of the first nearest neighbor Cu-Ni interactions, which is verified by first-principles calculations based on density functional theory （DFT）.展开更多
Aqueous zinc-ion batteries(ZIBs) are considered promising power sources for grid storage,but they face several issues,including dendrite growth,corrosion,hydrogen evolution,etc.,which are related to the Zn metal/liqui...Aqueous zinc-ion batteries(ZIBs) are considered promising power sources for grid storage,but they face several issues,including dendrite growth,corrosion,hydrogen evolution,etc.,which are related to the Zn metal/liquid electrolyte interface.To address these challenges,many researchers have focused on modifying the Zn anode with surface adsorption.However,the underlying mechanism between the Zn surface and adsorbed/protective molecules has not been thoroughly explored.In this study,we built a multiscale simulation platform that integrates state-of-art simulation methods to comprehensively investigate the adsorption process of amino acids on the Zn metal surface.Our major finding is that adsorption sites,adsorbate–surface angle,and average distance are critical parameters for the stability and strength of surface adsorption.Additionally,ab initio molecular dynamics reveal the kinetics of the surface adsorption and molecule reorientation processes.Specifically,it can be discovered that the amino acids prefer to align parallel to the Zn metal surface,leading to better surface protection against corrosion and preventing dendrite growth.These findings pave the way for an in-depth understanding of the surface adsorption process,as well as providing concrete design principles for stable Zn metal anodes.展开更多
基金Project supported by the National Key Research and Development Program of China(Grant No.2017YFB0701503).
文摘The strengthening effects of alloying elements Re,Ta,and W in the[110](001)dislocation core of theγ/γ'interface are studied by first-principles calculations.From the level of energy the substitution formation energies and the migration energies of alloying elements are computed and from the level of electron the differential charge density(DCD)and the partial density of states(PDOSs)are computed.Alloying elements above are found to tend to substitute for Al sitesγ'phase by analyzing the substitution formation energy.The calculation results for the migration energies of alloying elements indicate that the stability of the[110](001)dislocation core is enhanced by adding Ta,W,and Re and the strengthening effect of Re is the strongest.Our results agree with the relevant experiments.The electronic structure analysis indicates that the electronic interaction between Re-nearest neighbor(NN)Ni is the strongest.The reason why the doped atoms have different strengthening effects in the[110](001)dislocation core is explained at the level of electron.
基金Supported by "973" Project from the Ministry of Science and Technology of China (Grant No. 2006CB605102)the National Natural Science Foundation of China (Grant No. 90306016)
文摘Using the molecular dynamics method,we have constructed two kink models corresponding to the 〈100〉{010} and 〈100〉{011} edge dislocations (EDs) in body centred cubic (bcc) Fe. It is found that the geometric structure of a kink depends on the type of edge dislocation and the structural energies of the atoms sites in the dislocation core region. The formation energies,migration energies and widths of the kinks in different types of EDs are calculated. The results show that formation and migration of the kink in the 〈100〉{010} edge dislocation are difficult. The 〈100〉{011} edge dislocation moves primarily through kink nucleation,rather than kink migration.
基金supported by the National Natural Science Foundation of China(52073030).
文摘Controversial experimental reports on the crystal structure of T 1 precipitates in Al-Li-Cu alloys have ex-isted for a long time,and all of them can be classified into five models.To clarify its ground-state atomic structure,herein,we have combined high-throughput first-principles calculations and CALPHAD,as well as aberration-corrected HAADF-STEM experiments.Employing the special quasi-random structure(SQS)and supercell approximation(SPA)methods to simulate the local disorder on Al-Cu sub-lattices,we find that none of the present models can satisfy the phase stability in Al-Li-Cu ternary system based on temperature-dependent convex hull analysis.Using the cluster expansion(CE)formulas,structural predic-tions derived from the five-frame models were performed.Subsequently,by introducing the vibrational contribution to the free energy at aging temperatures,we proposed a novel ground-state T 1 structure that maintains a coherent relationship with Al-matrix at the<112>Al orientation.The underlying phase transition between the variants of T 1 precipitates was further discussed.By means of ab initio molecular dynamics(AIMD)simulations,we resolved the controversy regarding the number of atomic layers con-stituting the T 1 phase and acknowledged the existence of Al-Li corrugated layers.The root cause of this structural distortion is triggered by atomic forces and bondings.Our work can have an positive impact on the novel fourth generation of Al-Cu-Li alloy designs by engineering the T 1 strengthening phase.
基金Project supported by the National Basic Research Program of China (Grant No 2006CB605102)the Science Foundation of Central South University of Forestry & Technology,China (Grant No 06y016)
文摘Based on the general theory of dislocation and kink, we have constructed the three kink models corresponding to the 1/2 （111）{011} and 1/2 （111）{112} edge dislocations （EDs） in bcc Fe using the molecular dynamics method. We found that the geometric structure of a kink depends on the type of ED and the structural energies of the atom sites in the dislocation core region, as well as the geometric symmetry of the dislocation core and the characteristic of the stacking sequence of atomic plane along the dislocation line. The formation energies and widths of the kinks on the 1/2 （111）{011} and 1/2 （111）{112} EDs are calculated, the formation energies are 0.05eV and 0.04eV, and widths are 6.02b and 6.51b, respectively （b is the magnitude of the Burgers vector）. The small formation energies indicate that the formation of kink in the edge dislocation is very easy in bcc Fe.
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partly supported by the National Natural Science Foundation of China(61874007,12074028)the Beijing Municipal Natural Science Foundation(4182046)+2 种基金Shandong Provincial Major Scientific and Technological Innovation Project(2019JZZY010209)Key-area research and the development program of Guangdong Province(2020B010172001)the Fundamental Research Funds for the Central Universities(buctrc201802,buctrc201830,buctrc202127)。
文摘Currently,the preparation of large-size and high-quality hexagonal boron nitride is still an urgent problem.In this study,we investigated the growth and diffusion of boron and nitrogen atoms on the sapphire/h-BN buffer layer by first-principles calculations based on density functional theory.The surface of the single buffer layer provides several metastable adsorption sites for free B and N atoms due to exothermic reaction.The adsorption sites at the ideal growth point for B atoms have the lowest adsorption energy,but the N atoms are easily trapped by the N atoms on the surface to form N-N bonds.With the increasing buffer layers,the adsorption process of free atoms on the surface changes from exothermic to endothermic.The diffusion rate of B atoms is much higher than that of the N atoms thus the B atoms play a major role in the formation of B-N bonds.The introduction of buffer layers can effectively shield the negative effect of sapphire on the formation of B-N bonds.This makes the crystal growth on the buffer layer tends to two-dimensional growth,beneficial to the uniform distribution of B and N atoms.These findings provide an effective reference for the h-BN growth.
文摘Multiscale materials modeling as a new technique could offer more accurate predictive capabilities. The most active area of research for multiscale modeling focuses on the concurrent coupling by considering models on disparate scales simultaneously. In this paper, we present a new concurrent multiscale approach, the energy density method（EDM）, which couples the quantum mechanical（QM） and the molecular dynamics（MD） simulations simultaneously. The coupling crossing different scales is achieved by introducing a transition region between the QM and MD domains. In order to construct the energy formalism of the entire system, concept of site energy and weight parameters of disparate scales are introduced.The EDM is applied to the study of the multilayer relaxation of the Ni（001） surface structure and is validated against the periodic density functional theory（DFT） calculations. The results show that the concurrent EDM could combine the accuracy of the DFT description with the low computational cost of the MD simulation and is suitable to the study of the local defects subjected to the influence of the long-range environment.
基金Project supported by the National Natural Science Foundation of China (Grant Nos. 11964005, 11963003, and 62163006)the Fostering Project of Guizhou University, China (Grant Nos. [2020]33 and [2020]76)+1 种基金the Basic Research Program of Guizhou Province, China (Grant Nos. ZK[2022] 042 and ZK[2022] 143)the Industry and Education Combination Innovation Platform of Intelligent Manufacturing and Graduate Joint Training Base at Guizhou University, China (Grant No. 2020-520000-83-01-324061)。
文摘Dislocations and other atomic-level defects play a crucial role in determining the macroscopic properties of crystalline materials,but it is extremely difficult to observe the evolution of dislocations due to the limitations of the most advanced experimental techniques.Therefore,in this work,the rapid solidification processes of Ni_(47)Co_(53) alloy at five cooling rates are studied by molecular dynamics simulation,and the evolutions of their microstructures and dislocations are investigated as well.The results show that face-centered cubic(FCC) structures are formed at the low cooling rate,and the crystalline and amorphous mixture appear at the critical cooling rate,and the amorphous are generated at the high cooling rate.The crystallization temperature and crystallinity decrease with cooling rate increasing.Dislocations are few at the cooling rates of 1×10^(11) K/s,5×10^(12) K/s,and 1×10^(13) K/s,and they are most abundant at the cooling rates of 5×10^(11) K/s and1 × 10^(12) K/s,in which their dislocation line lengths are both almost identical.There appear a large number of dislocation reactions at both cooling rates,in which the interconversion between perfect and partial dislocations is primary.The dislocation reactions are more intense at the cooling rate of 5×10^(11) K/s,and the slip of some dislocations leads to the interconversion between FCC structure and hexagonal close packed(HCP) structure,which causes the twin boundaries(TBs) to disappear.The FCC and HCP are in the same atomic layer,and dislocations are formed at the junction due to the existence of TBs at the cooling rate of 1 ×10^(12) K/s.The present research is important in understanding the dislocation mechanism and its influence on crystal structure at atomic scales.
基金Project supported by the National Basic Research Program of the Ministry of Science and Technology of China (Grant No. 2011CB606402)the National Natural Science Foundation of China (Grant No. 51071091)
文摘An effective multiscale simulation which concurrently couples the quantum-mechanical and molecular-mechanical calculations based on the position continuity of atoms is presented.By an iterative procedure,the structure of the dislocation core in face-centered cubic metal is obtained by first-principles calculation and the long-range stress is released by molecular dynamics relaxation.Compared to earlier multiscale methods,the present work couples the long-range strain to the local displacements of the dislocation core in a simpler way with the same accuracy.
基金supported by the Fund of the Department of Reactor Engineering Technology,CIAE(No.248201).
文摘The nucleation and growth behaviors of Ti thin films on Si(100)surfaces at 500 K were investigated via molecular dynamics and Monte Carlo methods.This study focuses on the nucleation characteristics,growth mode,crystal structure,and surface structure of Ti thin films for use in betavoltaic cells.The results demonstrate that at the initial stage of deposition,the Ti film mixes with the Si substrate at the interface.The surface roughness of the Ti film is influenced by the deposition atomic rate,which is associated with the crystal structure transition in the film,and the stable hexagonal close-packed(HCP)grains in the film are frequently accompanied by the presence of dislocations with an face-centered cubic(FCC)laminated structure.As the deposition rate increases,the growth behavior of the Ti film transitions from random growth orientation to selective growth orientation.Furthermore,the adsorption energies of Ti at different sites on the Si(100)p(2×2)surface were calculated.This was performed to identify the optimal diffusion path of the Ti atoms on the Si(100)surface,which was then found via the transition state search method.
基金supported by the National Natural Science Foundation of China(Grant Nos.50931003 and 51301102)the 085 Project at Shanghai University,China.
文摘The early aging Cu precipitations in Fe-3%Cu and Fe-3%Cu-4%Ni ternary alloys are investigated by molecular dynamics （MD） simulations. The results show that the average size of Cu clusters in Fe-3%Cu-4%Ni alloy is larger than that in Fe-3%Cu alloy. The diffusion of Cu is accelerated by Ni according to the mean square displacement （MSD）. Furthermore, the whole formation process of Cu-rich clusters is analyzed in detail, and it is found that the presence of Ni promotes small Cu-rich clusters to be combined into big ones. Ni atoms prefer to stay at the combination positions of small clusters energetically due to a large number of the first nearest neighbor Cu-Ni interactions, which is verified by first-principles calculations based on density functional theory （DFT）.
基金supported by the National Key R&D Program (2022YFB2502000)the Zhejiang Provincial Natural Science Foundation of China (LZ23B030003)the Fundamental Research Funds for the Central Universities (2021FZZX001-08,2021FZZX001-09)。
文摘Aqueous zinc-ion batteries(ZIBs) are considered promising power sources for grid storage,but they face several issues,including dendrite growth,corrosion,hydrogen evolution,etc.,which are related to the Zn metal/liquid electrolyte interface.To address these challenges,many researchers have focused on modifying the Zn anode with surface adsorption.However,the underlying mechanism between the Zn surface and adsorbed/protective molecules has not been thoroughly explored.In this study,we built a multiscale simulation platform that integrates state-of-art simulation methods to comprehensively investigate the adsorption process of amino acids on the Zn metal surface.Our major finding is that adsorption sites,adsorbate–surface angle,and average distance are critical parameters for the stability and strength of surface adsorption.Additionally,ab initio molecular dynamics reveal the kinetics of the surface adsorption and molecule reorientation processes.Specifically,it can be discovered that the amino acids prefer to align parallel to the Zn metal surface,leading to better surface protection against corrosion and preventing dendrite growth.These findings pave the way for an in-depth understanding of the surface adsorption process,as well as providing concrete design principles for stable Zn metal anodes.
