MnFeCoCuNix high-entropy alloys(HEAs)with different Ni contents were fabricated by vacuum induction melting.XRD and SEM−EDS were used to analyze the phase constitution and structure,and the tensile properties of the s...MnFeCoCuNix high-entropy alloys(HEAs)with different Ni contents were fabricated by vacuum induction melting.XRD and SEM−EDS were used to analyze the phase constitution and structure,and the tensile properties of the samples were determined using a universal tensile tester.The results show that the HEAs consist of a dual-phase structure,in which FCC1 phase is rich in Fe and Co,while the FCC2 phase has high contents of Cu and Mn.As Ni content increases,the segregation of Cu decreases,accompanied by the decrease of FCC2 phase.Moreover,the tensile strength of the HEAs increases first and then decreases,and the elongation increases slightly.This is attributed to the combined effect of interface strengthening and solid solution strengthening.The in-situ stretched MnFeCoCuNi0.5 alloy shows obvious neck shrinkage during the tensile fracture process.In the initial deformation stage,the slip lines show different morphologies in the dual-phase structure.However,in the later stage,the surface slip lines become longer and denser due to the redistribution of atoms and the re-separation of the dissolved phase.展开更多
To better understand the relative stability and bonding characteristics of the L12, D022 and D023 structures for HfAl3, the formation enthalpies, electronic structures and thermodynamics properties were investigated b...To better understand the relative stability and bonding characteristics of the L12, D022 and D023 structures for HfAl3, the formation enthalpies, electronic structures and thermodynamics properties were investigated by first-principles calculations. The agreement of calculated equilibrium lattice parameters and formation enthalpies with experimental results indicates the reliability of this work. The order of structural stability is D023〉D022〉L12. The results of densities of states, atomic Mulliken charge and bond population support the best structural stability for D023 structure. Variations of thermodynamic properties with temperature were predicted via phonon frequencies calculation. The enthalpy, entropy, free energy of D023 structure change more quickly than those of the other two structures. The Debye temperatures of L12, D022 and D023 structures are 399, 407 and 416 K, respectively. The volume thermal expansions for HfAl3 increase exponentially at the low temperature, whereas the thermal expansion coefficients increase linearly at the high temperature.展开更多
The mixing enthalpies and structural order in liquid Mg−Si system were investigated via ab-initio molecular dynamics at 1773 K.By calculating the transferred charges and electron density differences,the dominance of S...The mixing enthalpies and structural order in liquid Mg−Si system were investigated via ab-initio molecular dynamics at 1773 K.By calculating the transferred charges and electron density differences,the dominance of Si−Si interactions in the chemical environments around Si was demonstrated,which determined that the mixing enthalpy reached the minimum on Mg-rich side.In terms of Honeycutt and Anderson(HA)bond pairs based on the partial pair correlation functions,the attraction between Si−Si pairs and Mg atoms was revealed,and the evolution of structural order with Si content was characterized as a process of constituting frame structures by Si−Si pairs that dispersed Mg atoms.Focusing on tetrahedral order of local Si-configurations,a correlation between the mixing enthalpy and structural order was uncovered ultimately,which provided a new perspective combining the energetics with geometry to understand the liquid Mg−Si binary system.展开更多
The equilibrium lattice parameters, electronic structure, bulk modulus, Debye temperature, heat capacity and Gibbs energy of TiB and TiB2 were investigated using the pseudopotential plane-wave method based on density ...The equilibrium lattice parameters, electronic structure, bulk modulus, Debye temperature, heat capacity and Gibbs energy of TiB and TiB2 were investigated using the pseudopotential plane-wave method based on density functional theory (DFT) and the improved quasi-harmonic Debye method. The results show that the total density of states (DOS) of TiB2 is mainly provided by the orbit hybridization of Ti-3d and B-2p states, and the total DOS of TiB is mainly provided by the hybrids bond of Ti-3d and B-2p below the Fermi level and Ti—Ti bond up to the Fermi level. The Ti—B hybrid bond in TiB2 is stronger than that in TiB. Finally, the enthalpy of formation at 0 K, heat capacity and Gibbs free energy of formation at various temperatures were determined. The calculated results are in excellent agreement with the available experimental data.展开更多
Computer simulation plays a critical role in connecting microscopic structure and macroscopic mechanical properties of structural material,which is a key factor that needs to be considered in design of such kind of ma...Computer simulation plays a critical role in connecting microscopic structure and macroscopic mechanical properties of structural material,which is a key factor that needs to be considered in design of such kind of material.Via the quantum mechanics first-principles calculations,one can gain structure,elastic constant,energetics,and stress of selected material system,based on which one is able to predict the mechanical properties or provide useful insights for the mechanical properties of the materials.This can be done either directly or in combination with the empirical criterions.This paper reviews the recent research advances on the attempts to predict the mechanical properties of structural materials from first principles.展开更多
In this paper,the possibility of the monatomic chain (MC) formation for ZnO material was studied by molecular dynamics (MD) simulation.The process of MC formation and the effects of temperature,strain rate and size we...In this paper,the possibility of the monatomic chain (MC) formation for ZnO material was studied by molecular dynamics (MD) simulation.The process of MC formation and the effects of temperature,strain rate and size were studied extensively.The tensile process can be divided to be five stages and the ZnO diatomic chain (DC) can be found.The MD results show that most atoms in MC came from the original surface of ZnO nanowires (NWs).Temperature and strain rate are two important factors affecting the process,and both high temperature and low strain rate in a certain range would be beneficial to the formation of DC.Moreover,the effects of strain rate and temperature could attribute to the Arrhenius model and the energy release mechanism.Furthermore,multi-shell structure was found for the samples under tensile strain and the layer-layer distance was about 3.Our studies based on density functional theory showed that the most stable structure of ZnO DC was confirmed to be linear,and the I-V curve was also got using ATK.展开更多
By means of first-principles calculations,we have investigated the effects of rare earth elements (REEs) on the structures and mechanical properties of magnesium.The lattice parameters,elastic constants,bulk moduli,sh...By means of first-principles calculations,we have investigated the effects of rare earth elements (REEs) on the structures and mechanical properties of magnesium.The lattice parameters,elastic constants,bulk moduli,shear moduli,Young's moduli and anisotropic parameter of these solid solutions have been calculated and analyzed.The nearest-neighbor distance between Mg and the REEs is also analyzed to explore the correlation with the bulk moduli.The results show that the 4f-electrons and atomic radii play an important role in the strengthening process.The anomalies of the lattice parameters and mechanical properties at Eu and Yb are due to the half-filled and full-filled 4f-electron orbital states.Finally,the increase of directional bonding character near the alloying elements may account for the anisotropy and brittleness of these magnesium alloys.展开更多
The fundamental law for protein folding is the thermodynamic principle.The amino acid sequence of a protein determines its native structure and the native structure has the minimum Gibbs free energy.Lacking of a Gibbs...The fundamental law for protein folding is the thermodynamic principle.The amino acid sequence of a protein determines its native structure and the native structure has the minimum Gibbs free energy.Lacking of a Gibbs free energy formula is the reason that all ab initio protein structure prediction only empirical and various empirical energy surfaces or landscapes are introduced to fill the gap.We make a quantum mechanics derivation of the Gibbs free energy formula G(X)using quantum statistics for a single conformation X.For simplicity,only monomeric self folding globular proteins are considered.展开更多
基金The authors are grateful for the financial supports from the Jiangsu Provincial Science and Technology Plan Project,China(BE2018753/KJ185629)the National Natural Science Foundation of China(51571118)the 2020 Extracurricular Academic Research Fund for College Students of Nanjing University of Science and Technology,China.Zong-han XIE acknowledges the support of the Australian Research Council Discovery Projects.
文摘MnFeCoCuNix high-entropy alloys(HEAs)with different Ni contents were fabricated by vacuum induction melting.XRD and SEM−EDS were used to analyze the phase constitution and structure,and the tensile properties of the samples were determined using a universal tensile tester.The results show that the HEAs consist of a dual-phase structure,in which FCC1 phase is rich in Fe and Co,while the FCC2 phase has high contents of Cu and Mn.As Ni content increases,the segregation of Cu decreases,accompanied by the decrease of FCC2 phase.Moreover,the tensile strength of the HEAs increases first and then decreases,and the elongation increases slightly.This is attributed to the combined effect of interface strengthening and solid solution strengthening.The in-situ stretched MnFeCoCuNi0.5 alloy shows obvious neck shrinkage during the tensile fracture process.In the initial deformation stage,the slip lines show different morphologies in the dual-phase structure.However,in the later stage,the surface slip lines become longer and denser due to the redistribution of atoms and the re-separation of the dissolved phase.
基金Project(2015HB019)supported by the Reserve Talents Project of Yunnan Province,ChinaProject(2015Z038)supported by the Scientific Research Fund of Department of Education of Yunnan Province,China
文摘To better understand the relative stability and bonding characteristics of the L12, D022 and D023 structures for HfAl3, the formation enthalpies, electronic structures and thermodynamics properties were investigated by first-principles calculations. The agreement of calculated equilibrium lattice parameters and formation enthalpies with experimental results indicates the reliability of this work. The order of structural stability is D023〉D022〉L12. The results of densities of states, atomic Mulliken charge and bond population support the best structural stability for D023 structure. Variations of thermodynamic properties with temperature were predicted via phonon frequencies calculation. The enthalpy, entropy, free energy of D023 structure change more quickly than those of the other two structures. The Debye temperatures of L12, D022 and D023 structures are 399, 407 and 416 K, respectively. The volume thermal expansions for HfAl3 increase exponentially at the low temperature, whereas the thermal expansion coefficients increase linearly at the high temperature.
基金The authors are grateful for the financial supports from the National Key Research and Development Program of China(2016YFB0701202)the National Natural Science Foundation of China(51901117,51801116,51804190,and 11804179)the Shandong Provincial Key Research and Development Plan,China(2019GGX102047).
文摘The mixing enthalpies and structural order in liquid Mg−Si system were investigated via ab-initio molecular dynamics at 1773 K.By calculating the transferred charges and electron density differences,the dominance of Si−Si interactions in the chemical environments around Si was demonstrated,which determined that the mixing enthalpy reached the minimum on Mg-rich side.In terms of Honeycutt and Anderson(HA)bond pairs based on the partial pair correlation functions,the attraction between Si−Si pairs and Mg atoms was revealed,and the evolution of structural order with Si content was characterized as a process of constituting frame structures by Si−Si pairs that dispersed Mg atoms.Focusing on tetrahedral order of local Si-configurations,a correlation between the mixing enthalpy and structural order was uncovered ultimately,which provided a new perspective combining the energetics with geometry to understand the liquid Mg−Si binary system.
基金Project(07JJ3102)supported by the Natural Science Foundation of Hunan Province,ChinaProject(k0902132-11)supported by the Changsha Municipal Science and Technology,China
文摘The equilibrium lattice parameters, electronic structure, bulk modulus, Debye temperature, heat capacity and Gibbs energy of TiB and TiB2 were investigated using the pseudopotential plane-wave method based on density functional theory (DFT) and the improved quasi-harmonic Debye method. The results show that the total density of states (DOS) of TiB2 is mainly provided by the orbit hybridization of Ti-3d and B-2p states, and the total DOS of TiB is mainly provided by the hybrids bond of Ti-3d and B-2p below the Fermi level and Ti—Ti bond up to the Fermi level. The Ti—B hybrid bond in TiB2 is stronger than that in TiB. Finally, the enthalpy of formation at 0 K, heat capacity and Gibbs free energy of formation at various temperatures were determined. The calculated results are in excellent agreement with the available experimental data.
基金supported by the National Natural Science Foundation of China (Grant No. 51061130558)
文摘Computer simulation plays a critical role in connecting microscopic structure and macroscopic mechanical properties of structural material,which is a key factor that needs to be considered in design of such kind of material.Via the quantum mechanics first-principles calculations,one can gain structure,elastic constant,energetics,and stress of selected material system,based on which one is able to predict the mechanical properties or provide useful insights for the mechanical properties of the materials.This can be done either directly or in combination with the empirical criterions.This paper reviews the recent research advances on the attempts to predict the mechanical properties of structural materials from first principles.
基金supported by the National Natural Science Foundation of China (Grant No.60936001)
文摘In this paper,the possibility of the monatomic chain (MC) formation for ZnO material was studied by molecular dynamics (MD) simulation.The process of MC formation and the effects of temperature,strain rate and size were studied extensively.The tensile process can be divided to be five stages and the ZnO diatomic chain (DC) can be found.The MD results show that most atoms in MC came from the original surface of ZnO nanowires (NWs).Temperature and strain rate are two important factors affecting the process,and both high temperature and low strain rate in a certain range would be beneficial to the formation of DC.Moreover,the effects of strain rate and temperature could attribute to the Arrhenius model and the energy release mechanism.Furthermore,multi-shell structure was found for the samples under tensile strain and the layer-layer distance was about 3.Our studies based on density functional theory showed that the most stable structure of ZnO DC was confirmed to be linear,and the I-V curve was also got using ATK.
基金supported by the National Basic Research Program of China(2007CB613704)
文摘By means of first-principles calculations,we have investigated the effects of rare earth elements (REEs) on the structures and mechanical properties of magnesium.The lattice parameters,elastic constants,bulk moduli,shear moduli,Young's moduli and anisotropic parameter of these solid solutions have been calculated and analyzed.The nearest-neighbor distance between Mg and the REEs is also analyzed to explore the correlation with the bulk moduli.The results show that the 4f-electrons and atomic radii play an important role in the strengthening process.The anomalies of the lattice parameters and mechanical properties at Eu and Yb are due to the half-filled and full-filled 4f-electron orbital states.Finally,the increase of directional bonding character near the alloying elements may account for the anisotropy and brittleness of these magnesium alloys.
文摘The fundamental law for protein folding is the thermodynamic principle.The amino acid sequence of a protein determines its native structure and the native structure has the minimum Gibbs free energy.Lacking of a Gibbs free energy formula is the reason that all ab initio protein structure prediction only empirical and various empirical energy surfaces or landscapes are introduced to fill the gap.We make a quantum mechanics derivation of the Gibbs free energy formula G(X)using quantum statistics for a single conformation X.For simplicity,only monomeric self folding globular proteins are considered.