With the introduction of Poisson's ratio in the expression of Young's modulus,nearly all the theoretical values of the various elastic moduli for the alkaline earth metals and rare earth elements can be greatl...With the introduction of Poisson's ratio in the expression of Young's modulus,nearly all the theoretical values of the various elastic moduli for the alkaline earth metals and rare earth elements can be greatly refined, with the single exception of the theoreticalvalue of Young's modulus for Pr which is slightly increased This points to the validityof the new theory, that the bulk modulus is independent of the Poisson's ratio, and further that the valency electron structures of solids as determined by Yu's theory are correct.展开更多
Elastic electronics are increasingly prevalent in information storage,smart sensing and health monitoring due to their softness,stretchability and portability.Wearable electronic devices should possess elasticity and ...Elastic electronics are increasingly prevalent in information storage,smart sensing and health monitoring due to their softness,stretchability and portability.Wearable electronic devices should possess elasticity and stretchability that align with biological tissues.Specifically,their materials should be capable of elastic strain up to 50–80%,while the devices themselves must maintain electric stability under strains that accommodate body movements[1].展开更多
The structural, electronic, and elastic properties of ZnSe1-xSx for the zinc blende structures have been studied by using the density functional theory. The calculations were performed using the plane wave pseudopoten...The structural, electronic, and elastic properties of ZnSe1-xSx for the zinc blende structures have been studied by using the density functional theory. The calculations were performed using the plane wave pseudopotential method, as implemented in Quantum ESPRESSO. The exchange-correlation potential is treated with the local density approximation pz-LDA for these properties. Moreover, LDA＋U approximation is employed to treat the ＂d＂ orbital electrons properly. A comparative study of the band gap calculated within both LDA and LDA＋U schemes is presented. The analysis of results show considerable improvement in the calculation of band gap. The inclusion of compositional disorder increases the values of all elastic constants. In this study, it is found that elastic constants C11, C12, and C44 are mainly influenced by the compositional disorder. The obtained results are in good agreement with literature.展开更多
Electronic, elastic and piezoelectric properties of two-dimensional （2D） group-IV buckled monolayers （GeSi, SnSi and SnGe） are studied by first principle calculations. According to our calculations, SnSi and SnGe ...Electronic, elastic and piezoelectric properties of two-dimensional （2D） group-IV buckled monolayers （GeSi, SnSi and SnGe） are studied by first principle calculations. According to our calculations, SnSi and SnGe are good 2D piezoelectric materials with large piezoelectric coefficients. The values of d11d11 of SnSi and SnGe are 5.04pm/V and 5.42pm/V, respectively, which are much larger than 2D MoS2 （3.6pm/V） and are comparable with some frequently used bulk materials （e.g., wurtzite AlN 5.1pm/V）. Charge transfer is calculated by the L wdin analysis and we find that the piezoelectric coefficients （d11d11 and d31） are highly dependent on the polarizabilities of the anions and cations in group-IV monolayers.展开更多
The structural, electronic, elastic and magnetic properties of cerium, praseodymium and their hydrides REH x（RE=Ce, Pr and x=2, 3） were investigated by the first principles calculations based on density functional t...The structural, electronic, elastic and magnetic properties of cerium, praseodymium and their hydrides REH x（RE=Ce, Pr and x=2, 3） were investigated by the first principles calculations based on density functional theory using the Vienna ab-initio simulation package. At zero pressure all the hydrides were stable in the ferromagnetic state. The calculated lattice parameters were in good agreement with the experimental results. The bulk modulus decreased with the increase in the hydrogen content for these hydrides. The electronic structure revealed that di-hydrides were metallic whereas trihydrides were half metallic at zero pressure. A pressure-induced structural phase transition from cubic to hexagonal phase was predicted in these hydrides. The computed elastic constants indicated that these hydrides were mechanically stable at zero pressure. The calculated Debye temperature values were in good agreement with experimental and other theoretical results. A half metallic to metallic transition was also observed in REH3 under high pressure. Ferromagnetism was quenched in these hydrides at high pressures.展开更多
A new Monte Carlo simulation of the track structure of low-energy electrons （〈10keV） in liquid water is presented. The feature of the simulation is taken into consideration of the condensed-phase effect of liquid w...A new Monte Carlo simulation of the track structure of low-energy electrons （〈10keV） in liquid water is presented. The feature of the simulation is taken into consideration of the condensed-phase effect of liquid water on electron elastic scattering with the use of the Champion model, while the dielectric response formalism incorporating the optical-data model developed by Emfietzoglou et al. is applied for calculating the electron inelastic scattering. The spatial distributions of energy deposition and inelastic scattering events of low-energy electrons with different primary energies in liquid water are calculated and compared with other theoretical evaluations. The present work shows that the condensed-phase effect of liquid water on electron elastic scattering may be of the influence on the fraction of absorbed energy and distribution of inelastic scattering events at lower primary energies, which also indicate potential effects on the DNA damage induced by low-energy electrons.展开更多
The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of Cd Se_（1-x）Te_x in the zinc blende phase. It is observed that the electronic properties are improv...The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of Cd Se_（1-x）Te_x in the zinc blende phase. It is observed that the electronic properties are improved considerably by using LDA ＋ U as compared to the LDA approach. The calculated lattice constants and bulk moduli are also comparable to the experimental results. The cohesive energies for pure Cd Se and Cd Te binary and their mixed alloys are calculated. The second-order elastic constants are also calculated by the Lagrangian theory of elasticity. The elastic properties show that the studied material has a ductile nature.展开更多
The structural, electronic and elastic properties of YCu compound in the B2 （CsCl） phase were investigated using the density functional theory （DFT） within the generalized gradient approximation （GGA）. The elect...The structural, electronic and elastic properties of YCu compound in the B2 （CsCl） phase were investigated using the density functional theory （DFT） within the generalized gradient approximation （GGA）. The electronic density of states （DOS） obtained in this way accorded weU with the results of a recent study utilizing the full-potential linearized augmented plane wave （FLAPW） method. We also found that the density of d-states at the Fermi energy was low. The calculated equilibrium properties such as lattice constant, bulk modulus and its first derivative, and the elastic constants were in good agreement with experimental and theoretical results.展开更多
The parity violating electron scattering is investigated in the relativistic Eikonal approximation. The parity violating asymmetry parameters for many isotopes are calculated. In calculations the proton and neutron de...The parity violating electron scattering is investigated in the relativistic Eikonal approximation. The parity violating asymmetry parameters for many isotopes are calculated. In calculations the proton and neutron densities are obtained from the relativistic mean-field theory. We take Ni isotopes as examples to analyse the behaviour of the parity violating asymmetry parameters. The results show that the parity violating asymmetry parameter is sensitive to the difference between the proton and neutron densities. The amplitude of the parity violating asymmetry parameter increases with the distance between the minima of proton and neutron form factors. Our results are useful for future parity violating electron scattering experiments. By comparing our results with experimental data one can test the validity of the relativistic mean-field theory in calculating the neutron densities of nuclei.展开更多
Backscattered electron images（BSE） obtained by scanning electron microscope was used to quantitatively characterize the microstructure of interfacial transition zone（ITZ） in concrete. Influences of aggregate size...Backscattered electron images（BSE） obtained by scanning electron microscope was used to quantitatively characterize the microstructure of interfacial transition zone（ITZ） in concrete. Influences of aggregate size（5, 10, 20, and 30 mm）, water to cement ratio（0.23, 0.35 and 0.53） and curing time（from 3d to 90d） on the microstructure of interfacial transition zone between coarse aggregate and bulk cement matrix were investigated. The volume percentage of detectable porosity and unhydrated cement in ITZ was quantitatively analyzed and compared with that in the matrix of various concretes. Nanoindentation technology was applied to obtain the elastic properties of ITZ and matrix, and the elastic modulus of concrete was then calculated based on the Lu ＆ Torquato model and self-consistence scheme by using the ITZ thickness and elastic modulus obtained from this investigation. The experimental results demonstrated that the microstructure and thickness of ITZ in concrete vary with a variety of factors, like aggregate size, water to cement ratio and curing time. The relative low elastic properties of ITZ should be paid attention to, especially for early age concrete.展开更多
Using the first-principles calculations based on spin density functional theory（DFT）, we investigate the structure,elastic properties, and electronic structure of Pnnm-CrB4. It is found that Pnnm-CrB4 is thermodynam...Using the first-principles calculations based on spin density functional theory（DFT）, we investigate the structure,elastic properties, and electronic structure of Pnnm-CrB4. It is found that Pnnm-CrB4 is thermodynamically and mechanically stable. The calculated elastic properties such as the bulk modulus, shear modulus, Young＇s modulus, and Poisson＇s ratio indicate that CrB4 is an incompressible material. Vicker＇s hardness of Pnnm-CrB4 is estimated to be 26.3 GPa, which is in good agreement with the experimental values. The analysis of the investigated electronic properties shows that PnnmCrB4 has the metallic character and there exist strong B–B and Cr–B bonds in the compound, which are further confirmed by Bader＇s quantum theory of atoms in molecules（QTAIM）. Thermodynamic properties are also investigated.展开更多
The elastic properties, thermodynamic and electronic structures of Mg_2La were investigated by using first-principles. The calculated results show that pressure affects the elastic constants of C_(11) more than that o...The elastic properties, thermodynamic and electronic structures of Mg_2La were investigated by using first-principles. The calculated results show that pressure affects the elastic constants of C_(11) more than that of C_(12) and C_(44). Specifically, higher pressure leads to greater bulk modulus(B), shear modulus(G), and elastic modulus(E). We predict B/G and anisotropy factor A based on the calculated elastic constants. The Debye temperature also increases with increasing pressure. Based on the quasi-harmonic Debye model, we examined the thermodynamic properties. These properties include the normalized volume(V/V_0), bulk modulus(B), heat capacity(C_v), thermal expansion coefficient(α), and Debye temperature(■). Finally, the electronic structures associated with the density of states(DOS) and Mulliken population are analyzed.展开更多
Easy machining into sharp lending edge, nose tip and complex shape components plays a pivotal role in the application of ultrahigh temperature ceramics in hypersonic vehicles, wherein low and controllable hardness is ...Easy machining into sharp lending edge, nose tip and complex shape components plays a pivotal role in the application of ultrahigh temperature ceramics in hypersonic vehicles, wherein low and controllable hardness is a necessary parameter to ensure the easy machinability. However, the mechanism that driving the hardness of metal hexaborides is not clear. Here, using a combination of the empirical hardness model for polycrystalline materials and density functional theory investigation, the hardness dependence on shear anisotropic factors of high temperature metal hexaborides has been established. It has come to light that through controlling the shear anisotropic factors the hardness of polycrystalline metal hexaborides can be tailored from soft and ductile to extremely hard and brittle, which is underpinned by the degree of chemical bonding anisotropy, i.e., the difference of B-B bond within the B;octahedron and that connecting the B;octahedra.展开更多
In this work,the equilibrium structure,electronic and elastic properties of L1_(2)-ordered Co-Al-W and Co-Al-W-X(X=Ti and Nb)phase were calculated,using first-principles calculations.Among six nonequivalent sites(Al_(...In this work,the equilibrium structure,electronic and elastic properties of L1_(2)-ordered Co-Al-W and Co-Al-W-X(X=Ti and Nb)phase were calculated,using first-principles calculations.Among six nonequivalent sites(Al_(1),Al_(2),Co_(3),Co_(4),W_(5),W_(6)),Ti and Nb prefer to occupy the W_(6)site,since the formation enthalpy of the system is lowest when Ti and Nb occupy the W。site.Both Ti and Nb most affect the density of states of Al atoms.Compared with the Al_(2) site,which is the sub-preference site of Ti and Nb,the density of states of Al atoms is higher with the addition of Ti and Nb in the W_(6)site,which means that the latter system is more stable.According to the bulk modulus B,shear modulus G,Young's modulus E,hardness Hv and Poisson's ratioσ,for Co_(3)(AI,W)alloy,the addition of Ti and Nb in the W_(6)site decreases its hardness hut increases its duetility.This work cnnfirms that Ti and Nh can stahilize the Cag(Al,W)alloy and have a positive effect in solving the relatively poor ductility of this alloy,which has important implications for the development of cobalt.based alloys.展开更多
The elastic, dynamical, and electronic properties of cubic LiHg and Li3Hg were investigated based on first-principles methods. The elastic constants and phonon spectral calculations confirmed the mechanical and dynami...The elastic, dynamical, and electronic properties of cubic LiHg and Li3Hg were investigated based on first-principles methods. The elastic constants and phonon spectral calculations confirmed the mechanical and dynamical stability of the materials at ambient conditions. The obtained elastic moduli of LiHg are slightly larger than those of Li3Hg. Both LiHg and Li3Hg are ductile materials with strong shear anisotropy as metals with mixed ionic, covalent, and metallic interactions. The calculated Debye temperatures are 223.5 K and 230.6 K for LiHg and Li3Hg, respectively. The calculated phonon frequency of the T2g mode in Li3Hg is 326.8 cm-1. The p states from the Hg and Li atoms dominate the electronic structure near the Fermi level. These findings may inspire further experimental and theoretical study on the potential technical and engineering applications of similar alkali metal-based intermetallic compounds.展开更多
The Al–C–N films are deposited on Si substrates by using a dense plasma focus（DPF） device with aluminum fitted central electrode（anode） and by operating the device with CH_4/N_2 gas admixture ratio of 1：1. XRD ...The Al–C–N films are deposited on Si substrates by using a dense plasma focus（DPF） device with aluminum fitted central electrode（anode） and by operating the device with CH_4/N_2 gas admixture ratio of 1：1. XRD results verify the crystalline Al N（111） and Al_3CON（110） phase formation of the films deposited using multiple shots. The elemental compositions as well as chemical states of the deposited Al–C–N films are studied using XPS analysis, which affirm Al–N, C–C, and C–N bonding. The FESEM analysis reveals that the deposited films are composed of nanoparticles and nanoparticle agglomerates. The size of the agglomerates increases at a higher number of focus deposition shots for multiple shot depositions. Nanoindentation results reveal the variation in mechanical properties（nanohardness and elastic modulus）of Al–C–N films deposited with multiple shots. The highest values of nanohardness and elastic modulus are found to be about 11 and 185 GPa, respectively, for the film deposited with 30 focus deposition shots. The mechanical properties of the films deposited using multiple shots are related to the Al content and C–N bonding.展开更多
The charge form factors of elastic electron scattering for isotones with N=20 and N=28 are calculated using the phase-shift analysis method,with corresponding charge density distributions from relativistic mean-field ...The charge form factors of elastic electron scattering for isotones with N=20 and N=28 are calculated using the phase-shift analysis method,with corresponding charge density distributions from relativistic mean-field theory.The results show that there are sharp variations at the inner parts of charge distributions with the proton number decreasing.The corresponding charge form factors are divided into two groups because of the unique properties of the s-states wave functions,though the proton numbers change uniformly in two isotonic chains.Meanwhile,the shift regularities of theminima are also discussed,and we give a clear relation between theminima of the charge form factors and the corresponding charge radii.This relation is caused by the diffraction effect of the electron.Under this conclusion,we calculate the charge density distributions and the charge form factors of the A=44 nuclei chain.The results are also useful for studying the central depression in light exotic nuclei.展开更多
文摘With the introduction of Poisson's ratio in the expression of Young's modulus,nearly all the theoretical values of the various elastic moduli for the alkaline earth metals and rare earth elements can be greatly refined, with the single exception of the theoreticalvalue of Young's modulus for Pr which is slightly increased This points to the validityof the new theory, that the bulk modulus is independent of the Poisson's ratio, and further that the valency electron structures of solids as determined by Yu's theory are correct.
基金supported by generous grants from the Natural Science Foundation of Zhejiang Province(LR24E030003)Zhejiang Province Qianjiang Talent Program(ZJ-QJRC-2020-32).
文摘Elastic electronics are increasingly prevalent in information storage,smart sensing and health monitoring due to their softness,stretchability and portability.Wearable electronic devices should possess elasticity and stretchability that align with biological tissues.Specifically,their materials should be capable of elastic strain up to 50–80%,while the devices themselves must maintain electric stability under strains that accommodate body movements[1].
文摘The structural, electronic, and elastic properties of ZnSe1-xSx for the zinc blende structures have been studied by using the density functional theory. The calculations were performed using the plane wave pseudopotential method, as implemented in Quantum ESPRESSO. The exchange-correlation potential is treated with the local density approximation pz-LDA for these properties. Moreover, LDA＋U approximation is employed to treat the ＂d＂ orbital electrons properly. A comparative study of the band gap calculated within both LDA and LDA＋U schemes is presented. The analysis of results show considerable improvement in the calculation of band gap. The inclusion of compositional disorder increases the values of all elastic constants. In this study, it is found that elastic constants C11, C12, and C44 are mainly influenced by the compositional disorder. The obtained results are in good agreement with literature.
基金Supported by the National Natural Science Foundation of China under Grant No 51672208the National Science and Technology Pillar Program during the Twelfth Five-Year Plan Period under Grant No 2012BAD47B02+2 种基金the Sci-Tech Research and Development Program of Shaanxi Province under Grant Nos 2010K01-120,2011JM6010 and 2015JM5183the Shaanxi Provincial Department of Education under Grant No 2013JK0927the SRF for ROCS of SEM
文摘Electronic, elastic and piezoelectric properties of two-dimensional （2D） group-IV buckled monolayers （GeSi, SnSi and SnGe） are studied by first principle calculations. According to our calculations, SnSi and SnGe are good 2D piezoelectric materials with large piezoelectric coefficients. The values of d11d11 of SnSi and SnGe are 5.04pm/V and 5.42pm/V, respectively, which are much larger than 2D MoS2 （3.6pm/V） and are comparable with some frequently used bulk materials （e.g., wurtzite AlN 5.1pm/V）. Charge transfer is calculated by the L wdin analysis and we find that the piezoelectric coefficients （d11d11 and d31） are highly dependent on the polarizabilities of the anions and cations in group-IV monolayers.
文摘The structural, electronic, elastic and magnetic properties of cerium, praseodymium and their hydrides REH x（RE=Ce, Pr and x=2, 3） were investigated by the first principles calculations based on density functional theory using the Vienna ab-initio simulation package. At zero pressure all the hydrides were stable in the ferromagnetic state. The calculated lattice parameters were in good agreement with the experimental results. The bulk modulus decreased with the increase in the hydrogen content for these hydrides. The electronic structure revealed that di-hydrides were metallic whereas trihydrides were half metallic at zero pressure. A pressure-induced structural phase transition from cubic to hexagonal phase was predicted in these hydrides. The computed elastic constants indicated that these hydrides were mechanically stable at zero pressure. The calculated Debye temperature values were in good agreement with experimental and other theoretical results. A half metallic to metallic transition was also observed in REH3 under high pressure. Ferromagnetism was quenched in these hydrides at high pressures.
文摘A new Monte Carlo simulation of the track structure of low-energy electrons （〈10keV） in liquid water is presented. The feature of the simulation is taken into consideration of the condensed-phase effect of liquid water on electron elastic scattering with the use of the Champion model, while the dielectric response formalism incorporating the optical-data model developed by Emfietzoglou et al. is applied for calculating the electron inelastic scattering. The spatial distributions of energy deposition and inelastic scattering events of low-energy electrons with different primary energies in liquid water are calculated and compared with other theoretical evaluations. The present work shows that the condensed-phase effect of liquid water on electron elastic scattering may be of the influence on the fraction of absorbed energy and distribution of inelastic scattering events at lower primary energies, which also indicate potential effects on the DNA damage induced by low-energy electrons.
文摘The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of Cd Se_（1-x）Te_x in the zinc blende phase. It is observed that the electronic properties are improved considerably by using LDA ＋ U as compared to the LDA approach. The calculated lattice constants and bulk moduli are also comparable to the experimental results. The cohesive energies for pure Cd Se and Cd Te binary and their mixed alloys are calculated. The second-order elastic constants are also calculated by the Lagrangian theory of elasticity. The elastic properties show that the studied material has a ductile nature.
基金supported by Gazi University Research Project Unit (05/2007/18)Hacettepe University (0701602005)
文摘The structural, electronic and elastic properties of YCu compound in the B2 （CsCl） phase were investigated using the density functional theory （DFT） within the generalized gradient approximation （GGA）. The electronic density of states （DOS） obtained in this way accorded weU with the results of a recent study utilizing the full-potential linearized augmented plane wave （FLAPW） method. We also found that the density of d-states at the Fermi energy was low. The calculated equilibrium properties such as lattice constant, bulk modulus and its first derivative, and the elastic constants were in good agreement with experimental and theoretical results.
基金Supported by the National Natural Science Foundation of China under Grant Nos 10535010, 10675090, and 10775068）, the National Basic Research Programme of China under Grant No 2007CB815004, by the Knowledge Innovation Project of Chinese Academy of Sciences under Grant No KJCX2-SW-N02, and the Specialized Research Fund for the Doctoral Programme of Higher Education of China under Grant No 20070284016.
文摘The parity violating electron scattering is investigated in the relativistic Eikonal approximation. The parity violating asymmetry parameters for many isotopes are calculated. In calculations the proton and neutron densities are obtained from the relativistic mean-field theory. We take Ni isotopes as examples to analyse the behaviour of the parity violating asymmetry parameters. The results show that the parity violating asymmetry parameter is sensitive to the difference between the proton and neutron densities. The amplitude of the parity violating asymmetry parameter increases with the distance between the minima of proton and neutron form factors. Our results are useful for future parity violating electron scattering experiments. By comparing our results with experimental data one can test the validity of the relativistic mean-field theory in calculating the neutron densities of nuclei.
基金Funded by the National Natural Science Foundation of China(No.51178105)the Major State Basic Research Development Program of China(973 Program)(No.2015CB655104)the Collaborative Innovation Centre for Advanced Civil Engineering Materials
文摘Backscattered electron images（BSE） obtained by scanning electron microscope was used to quantitatively characterize the microstructure of interfacial transition zone（ITZ） in concrete. Influences of aggregate size（5, 10, 20, and 30 mm）, water to cement ratio（0.23, 0.35 and 0.53） and curing time（from 3d to 90d） on the microstructure of interfacial transition zone between coarse aggregate and bulk cement matrix were investigated. The volume percentage of detectable porosity and unhydrated cement in ITZ was quantitatively analyzed and compared with that in the matrix of various concretes. Nanoindentation technology was applied to obtain the elastic properties of ITZ and matrix, and the elastic modulus of concrete was then calculated based on the Lu ＆ Torquato model and self-consistence scheme by using the ITZ thickness and elastic modulus obtained from this investigation. The experimental results demonstrated that the microstructure and thickness of ITZ in concrete vary with a variety of factors, like aggregate size, water to cement ratio and curing time. The relative low elastic properties of ITZ should be paid attention to, especially for early age concrete.
基金Project supported by the National Natural Science Foundation of China(Grant No.U1304111)Program for Science&Technology Innovation Talents in Universities of Henan Province,China(Grant No.14HASTIT039)the Innovation Team of Henan University of Science and Technology,China(Grant No.2015XTD001)
文摘Using the first-principles calculations based on spin density functional theory（DFT）, we investigate the structure,elastic properties, and electronic structure of Pnnm-CrB4. It is found that Pnnm-CrB4 is thermodynamically and mechanically stable. The calculated elastic properties such as the bulk modulus, shear modulus, Young＇s modulus, and Poisson＇s ratio indicate that CrB4 is an incompressible material. Vicker＇s hardness of Pnnm-CrB4 is estimated to be 26.3 GPa, which is in good agreement with the experimental values. The analysis of the investigated electronic properties shows that PnnmCrB4 has the metallic character and there exist strong B–B and Cr–B bonds in the compound, which are further confirmed by Bader＇s quantum theory of atoms in molecules（QTAIM）. Thermodynamic properties are also investigated.
基金Project(51574176)supported by the National Natural Science Foundation of ChinaProject(143020142-S)supported by the Program for the Top Young Academic Leaders of Higher Learning Institutions of Shanxi Province(TYAL),ChinaProject(201603D421028)supported by the Key Research and Development Program of Shanxi Province(International Cooperative Project),China
文摘The elastic properties, thermodynamic and electronic structures of Mg_2La were investigated by using first-principles. The calculated results show that pressure affects the elastic constants of C_(11) more than that of C_(12) and C_(44). Specifically, higher pressure leads to greater bulk modulus(B), shear modulus(G), and elastic modulus(E). We predict B/G and anisotropy factor A based on the calculated elastic constants. The Debye temperature also increases with increasing pressure. Based on the quasi-harmonic Debye model, we examined the thermodynamic properties. These properties include the normalized volume(V/V_0), bulk modulus(B), heat capacity(C_v), thermal expansion coefficient(α), and Debye temperature(■). Finally, the electronic structures associated with the density of states(DOS) and Mulliken population are analyzed.
基金pupported by the National Natural Science Foundation of China under Grant Nos. U1435206 and 51672064Beijing Municipal Science & Technology Commission under Grant Nos. Z151100003315012 and D16110000241600
文摘Easy machining into sharp lending edge, nose tip and complex shape components plays a pivotal role in the application of ultrahigh temperature ceramics in hypersonic vehicles, wherein low and controllable hardness is a necessary parameter to ensure the easy machinability. However, the mechanism that driving the hardness of metal hexaborides is not clear. Here, using a combination of the empirical hardness model for polycrystalline materials and density functional theory investigation, the hardness dependence on shear anisotropic factors of high temperature metal hexaborides has been established. It has come to light that through controlling the shear anisotropic factors the hardness of polycrystalline metal hexaborides can be tailored from soft and ductile to extremely hard and brittle, which is underpinned by the degree of chemical bonding anisotropy, i.e., the difference of B-B bond within the B;octahedron and that connecting the B;octahedra.
基金This work was supported by the National Natural Science Foundation of China(Grant Numbers 51971118,51771102,51471098).
文摘In this work,the equilibrium structure,electronic and elastic properties of L1_(2)-ordered Co-Al-W and Co-Al-W-X(X=Ti and Nb)phase were calculated,using first-principles calculations.Among six nonequivalent sites(Al_(1),Al_(2),Co_(3),Co_(4),W_(5),W_(6)),Ti and Nb prefer to occupy the W_(6)site,since the formation enthalpy of the system is lowest when Ti and Nb occupy the W。site.Both Ti and Nb most affect the density of states of Al atoms.Compared with the Al_(2) site,which is the sub-preference site of Ti and Nb,the density of states of Al atoms is higher with the addition of Ti and Nb in the W_(6)site,which means that the latter system is more stable.According to the bulk modulus B,shear modulus G,Young's modulus E,hardness Hv and Poisson's ratioσ,for Co_(3)(AI,W)alloy,the addition of Ti and Nb in the W_(6)site decreases its hardness hut increases its duetility.This work cnnfirms that Ti and Nh can stahilize the Cag(Al,W)alloy and have a positive effect in solving the relatively poor ductility of this alloy,which has important implications for the development of cobalt.based alloys.
基金This study was supported by the National Natural Science Foundation of China under Grant Nos. 11347007 and 11674131, the Qing Lan Project, the Colleges and Universities in Jiangsu Province Natural Science Research Project under Grant No 14KJB460013, and the Priority Academic Program Develop- ment of Jiangsu Higher Education Institutions. Y. L. Li thanks the support from the Chinese Scholarship Council. C. M. Hao thanks the support from the Postgraduate Research 8z Practice Innovation Program of Jiangsu Province under Grant No. KYCX17_1652.
文摘The elastic, dynamical, and electronic properties of cubic LiHg and Li3Hg were investigated based on first-principles methods. The elastic constants and phonon spectral calculations confirmed the mechanical and dynamical stability of the materials at ambient conditions. The obtained elastic moduli of LiHg are slightly larger than those of Li3Hg. Both LiHg and Li3Hg are ductile materials with strong shear anisotropy as metals with mixed ionic, covalent, and metallic interactions. The calculated Debye temperatures are 223.5 K and 230.6 K for LiHg and Li3Hg, respectively. The calculated phonon frequency of the T2g mode in Li3Hg is 326.8 cm-1. The p states from the Hg and Li atoms dominate the electronic structure near the Fermi level. These findings may inspire further experimental and theoretical study on the potential technical and engineering applications of similar alkali metal-based intermetallic compounds.
文摘The Al–C–N films are deposited on Si substrates by using a dense plasma focus（DPF） device with aluminum fitted central electrode（anode） and by operating the device with CH_4/N_2 gas admixture ratio of 1：1. XRD results verify the crystalline Al N（111） and Al_3CON（110） phase formation of the films deposited using multiple shots. The elemental compositions as well as chemical states of the deposited Al–C–N films are studied using XPS analysis, which affirm Al–N, C–C, and C–N bonding. The FESEM analysis reveals that the deposited films are composed of nanoparticles and nanoparticle agglomerates. The size of the agglomerates increases at a higher number of focus deposition shots for multiple shot depositions. Nanoindentation results reveal the variation in mechanical properties（nanohardness and elastic modulus）of Al–C–N films deposited with multiple shots. The highest values of nanohardness and elastic modulus are found to be about 11 and 185 GPa, respectively, for the film deposited with 30 focus deposition shots. The mechanical properties of the films deposited using multiple shots are related to the Al content and C–N bonding.
基金Supported by National Natural Science Foundation of China (10775068,10735010,10975072,11035001)973 National Major State Basic Research and Development of China (2007CB815004,2010CB327803)+1 种基金CAS Knowledge Innovation Project (KJCX2-SW-N02)Research Fund of Doctoral Point (RFDP) (20070284016,20100091110028)
文摘The charge form factors of elastic electron scattering for isotones with N=20 and N=28 are calculated using the phase-shift analysis method,with corresponding charge density distributions from relativistic mean-field theory.The results show that there are sharp variations at the inner parts of charge distributions with the proton number decreasing.The corresponding charge form factors are divided into two groups because of the unique properties of the s-states wave functions,though the proton numbers change uniformly in two isotonic chains.Meanwhile,the shift regularities of theminima are also discussed,and we give a clear relation between theminima of the charge form factors and the corresponding charge radii.This relation is caused by the diffraction effect of the electron.Under this conclusion,we calculate the charge density distributions and the charge form factors of the A=44 nuclei chain.The results are also useful for studying the central depression in light exotic nuclei.
