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 共查询到19条相似文献,搜索用时 109 毫秒
1.
Employing the ab initio total energy method based on the density functional theory with the generalized gradient approximation, we have systematically investigated the theoretical mechanical properties of copper (Cu). The theoretical tensile strengths are calculated to be 25.3 GPa, 5.9 GPa, and 37.6 GPa for the fcc Cu single crystal in the [001], [110], and [111] directions, respectively. Among the three directions, the [110] direction is the weakest one due to the occurrence of structure transition at the lower strain and the weakest interaction of atoms between the (110) planes, while the [111] direction is the strongest direction because of the strongest interaction of atoms between the (111) planes. In terms of the elastic constants of Cu single crystal, we also estimate some mechanical quantities of polycrystalline Cu, including bulk modulus B, shear modulus G, Young’s modulus E p , and Poisson’s ratio ν.  相似文献   

2.
朱林利 《中国物理 B》2015,24(1):16201-016201
We investigate the effects of pre-stress and surface tension on the electron–acoustic phonon scattering rate and the mobility of rectangular silicon nanowires.With the elastic theory and the interaction Hamiltonian for the deformation potential,which considers both the surface energy and the acoustoelastic effects,the phonon dispersion relation for a stressed nanowire under spatial confinement is derived.The subsequent analysis indicates that both surface tension and pre-stress can dramatically change the electron–acoustic phonon interaction.Under a negative(positive)surface tension and a tensile(compressive)pre-stress,the electron mobility is reduced(enhanced)due to the decrease(increase)of the phonon energy as well as the deformation-potential scattering rate.This study suggests an alternative approach based on the strain engineering to tune the speed and the drive current of low-dimensional electronic devices.  相似文献   

3.
The elementary beam model is modified to include the surface effects and used to analyze the deflections of nanowires under different boundary conditions. Tile results show that compared to deflections of nanowires without consideration of surface effects, the surface effects can enlarge or reduce deflections of nanowires, and nanowire buckling occurs under certain conditions. This study might be helpful for design of nanowire-based nanoelectromechanical systems.  相似文献   

4.
TaC nanowires are expected to be an ideal reinforcing material in ultra-high-temperature ceramics. However, their growth mechanisms and mechanical properties remain unclear, and low-cost large-scale synthesis has not been realised. In this study,bulk synthesis of [100]-oriented TaC nanowires is accomplished by carbothermal synthesis through a direct vapor-solid mechanism. Thermal resonance test results show that the synthesized square TaC nanowires with cross-sectional side-lengths of 65 to 497 nm have a size-independent Young's modulus of(510.6±12.6) GPa; very close to the corresponding values of their bulk counterparts, but differing considerably from previously published measurements. Molecular dynamics(MD) simulations show that TaC nanowires with side-lengths of above 15 nm have a constant Young's modulus of 517 GPa, and size effects on the modulus values should only occur at side-lengths below 15 nm. During bending tests, the TaC nanowires fracture into several segments in a brittle mode, and exhibit an increasing fracture strain from 1.88% to 4.28% as their side-length decreases from 489 to 90 nm. Weibull statistics analyses and TEM observations indicate that the failure of the nanowires should be primarily dependent on the number and size of surface defects. MD simulations further reveal that the defect-free TaC nanowires fail brittlely at a theoretical strain up to 5.76%.  相似文献   

5.
Liu Yue-Lin  Gui Li-Jiang  Jin Shuo 《中国物理 B》2012,21(9):96102-096102
Employing the ab initio total energy method based on the density functional theory with the generalized gradient approximation, we have investigated the theoretical mechanical properties of copper (Cu) systematically. The theoretical tensile strengths are calculated to be 25.3 GPa, 5.9 GPa, and 37.6 GPa for the fcc Cu single crystal in the [001], [110], and [111] directions, respectively. Among the three directions, the [110] direction is the weakest one due to the occurrence of structure transition at the lower strain and the weakest interaction of atoms between the (110) planes, while the [111] direction is the strongest direction because of the strongest interaction of atoms between the (111) planes. In terms of the elastic constants of Cu single crystal, we also estimate some mechanical quantities of polycrystalline Cu, including bulk modulus B, shear modulus G, Young's modulus Ep, and Poisson's ratio ν.  相似文献   

6.
Molecular dynamics simulations are performed to investigate the influence of irradiation damage on the mechanical properties of copper. In the simulation, the energy of primary knocked-on atoms (PKAs) ranges from 1 to 10 keV, and the results indicate that the number of point defects (vacancies and interstitials) increases linearly with the PKA energy. We choose three kinds of simulation samples: un-irradiated and irradiated samples, and comparison samples. The un-irradiated samples are defect-free, while irradiation induces vacancies and interstitials in the irradiated samples. It is found that due to the presence of the irradiation-induced defects, the compressive Young modulus of the single-crystal Cu increases, while the tensile Young modulus decreases, and that both the tensile and compressive yield stresses experience a dramatic decrease. To analyze the effects of vacancies and interstitials independently, the mechanical properties of the comparison samples, which only contain randomly distributed vacancies, are investigated. The results indicate that the vacancies are responsible for the change of Young modulus, while the interstitials determine the yield strain.  相似文献   

7.
The Dugdale—Barenblatt model is used to analyze the adhesion of graded elastic materials at the nanoscale with Young's modulus E varying with depth z according to a power law E = E0(z/c0)k (0 〈 k 〈 1) while Poisson's ratio v remains a constant, where E0 is a referenced Young's modulus, k is the gradient exponent and c0 is a characteristic length describing the variation rate of Young's modulus. We show that, when the size of a rigid punch becomes smaller than a critical length, the adhesive interface between the punch and the graded material detaches due to rupture with uniform stresses, rather than by crack propagation with stress concentration. The critical length can be reduced to the one for isotropic elastic materials only if the gradient exponent k vanishes.  相似文献   

8.
We present an investigation of the one-dimensional ferromagnetism in Au–Co nanowires deposited on the Cu(110)surface. By using the density functional theory, the influence of the nonmagnetic copper substrate Cu(110) on the magnetic properties of the bimetallic Au–Co nanowires is studied. The results show the emergence of magnetic anisotropy in the supported Au–Co nanowires. The magnetic anisotropy energy has the same order of magnitude as the exchange interaction energy between Co atoms in the wire. Our electronic structure calculation reveals the emergence of new hybridized bands between Au and Co atoms and surface Cu atoms. The Curie temperature of the Au–Co wires is calculated by means of kinetic Monte Carlo simulation. The strong size effect of the Curie temperature is demonstrated.  相似文献   

9.
Mechanical properties of silicon nanobeams are of prime importance in nanoelectromechanical system applications. A numerical experimental method of determining resonant frequencies and Young's modulus of nanobeams by combining finite element analysis and frequency response tests based on an electrostatic excitation and visual detection by using a laser Doppler vibrometer is presented in this paper. Silicon nanobeam test structures are fabricated from silicon-oninsulator wafers by using a standard lithography and anisotropic wet etching release process, which inevitably generates the undercut of the nanobeam clamping. In conjunction with three-dimensional finite element numerical simulations incorporating the geometric undercut, dynamic resonance tests reveal that the undercut significantly reduces resonant frequencies of nanobeams due to the fact that it effectively increases the nanobeam length by a correct value △L, which is a key parameter that is correlated with deviations in the resonant frequencies predicted from the ideal Euler-Bernoulli beam theory and experimentally measured data. By using a least-square fit expression including △L, we finally extract Young's modulus from the measured resonance frequency versus effective length dependency and find that Young's modulus of a silicon nanobeam with 200-nm thickness is close to that of bulk silicon. This result supports that the finite size effect due to the surface effect does not play a role in the mechanical elastic behaviour of silicon nanobeams with thickness larger than 200 nm.  相似文献   

10.
Highly charged ions (HCIs) have huge potential energy due to their high charge state. When a HCI reaches a solid surface, its potential energy is released immediately on the surface to cause a nano-scale defect. Thus, HCIs are expected to be useful for solid-surface modifications on the nano-scale. We investigate the defects on a highly oriented pyrolytic graphite (HOPG) surface induced by slow highly charged Ar^q+ ions with impact energy of 20-2000qeV with scanning probe microscopy (SPM). In order to clarify the role of kinetic and potential energies in surface modification, the nano-defects are characterized in lateral size and height corresponding to the kinetic energy and charge state of the HCIs. Both the potential energy and kinetic energy of the ions may influence the size of nano-defect. Since potential energy increases dramatically with increasing charge state, the potential energy effect is expected to be much larger than the kinetic energy effect in the case of extremely high charge states. This implies that pure surface modification on the nano-scale could be carried out by slow highly charged ions. The mean size of nano-defect region could also be controlled by selecting the charge state and kinetic energy of HCI.  相似文献   

11.
采用分子动力学模拟计算方法,考察具有较高层错能的Al纳米线沿不同晶向的力学行为和变形机制。在相同计算条件下与具有较低层错能的Ni、Cu、Au和Ag等FCC金属纳米线进行比较。结果表明:在力学行为方面,Al纳米线的弹性模量呈现明显的结构各向异性,满足E[111] > E[110] > E[100]的关系,这一关系在FCC金属纳米线中普遍成立;Al纳米线的屈服应力随晶向呈现σy[100] > σy[111] > σy[110]的关系,这一关系在具有较低层错能的FCC金属纳米线中不具有普遍性,这与体系中位错形成机制密切相关。根据拉伸变形过程微观结构的演变规律,阐明Al纳米线不同晶向的变形机制,并与具有较低层错能的Ni、Cu、Au和Ag等FCC金属纳米线的变形机制进行比较。结果表明,对于尺度较小的高层错能Al纳米线,Schmid因子和广义层错能均难以准确预测其变形机制。  相似文献   

12.
We investigate the phonon thermal transport properties in InAs nanowires with different size and growth directions by using nonequilibrium molecular dynamics methods. The results show a remarkable anisotropy for the thermal conductivity in InAs nanowire. It is found that the thermal conductivity along [110] growth direction is about three times larger than that along [100] or [111] direction. With the increase of temperature, the thermal conductivity along [110] direction decreases significantly. However, the thermal conductivity along other two directions is not sensitive to temperature. Moreover, we find a crossover from ballistic to ballistic-diffusive thermal transport for a certain length of InAs nanowire. A brief physical analysis of these results is given. It is suggested that the anisotropy of thermal conductivity is common for nanowires with zinc blende structures.  相似文献   

13.
The structural evolution, deformation mechanism, and failure behavior of Au [001] nanowires with various sizes and slenderness ratios under uniaxial compression have been investigated using molecular dynamics. The results show that the elastic modulus, yield stress, and strain all are dependent on the diameters and slenderness ratios of the nanowires. Buckling behavior is observed in a long nanowire, followed by slips in the {111} planes. Differences are identified in the failure behavior of a short nanowire and a medium nanowire, although the plastic deformation of both types of nanowire originates from the slips in the {111} planes.  相似文献   

14.
阳喜元  全军 《物理学报》2015,64(11):116201-116201
本文应用分子动力学(MD)方法和改进分析型嵌入原子模型(MAEAM)研究了Ni, Al和V纳米线的弹性性能尺寸效应及表面对其影响, 并计算了相应完整晶格材料的弹性性能. 结果表明本文计算完整晶格材料的弹性性能与已有实验和理论的结果相符合. 而计算所得各金属纳米线的体模量明显低于相应块体材料的结果, 且随纳米线的尺寸增加而呈指数增加, 并接近于常数. 在此基础上, 通过研究Ni, Al和V纳米线表面能的尺寸效应及其分布特征进一步探讨了自由表面在尺寸影响纳米线弹性性能过程中的作用及其内在机理.  相似文献   

15.
We report the structural and morphological properties of well-aligned ZnO nanowires grown at 750 °C on Au-deposited and annealed (100)Si substrates using carbo-thermal evaporation. As-grown nanowires are made of wurtzite ZnO, have cylindrical shape and carry droplet-like nanoparticles (NPs) at their tips, as expected for vapour–liquid–solid (VLS) growth. Grazing incidence X-ray diffraction measurements demonstrate that the NPs are made of pure fcc Au. No secondary Au/Zn alloy phases were detected. Bragg diffraction patterns confirmed that the nanowires were grown with their crystal c-axes parallel to the [100] direction of Si (i.e. normal to the substrate surface), while Au NPs are mostly (111)-oriented. The diameter distribution of ZnO nanowires mimics that of the Au NPs at their tips. A quantitative study of the nanostructure size distribution after sequential annealing and growth steps evidences the occurrence of three nanoscale processes: (i) Ostwald ripening and/or coalescence of Au NPs before nanowire nucleation, (ii) Au-catalysed VLS nucleation and axial growth of ZnO nanowires and (iii) radial growth of nanowires by a vapour–solid process. These processes originate the NP and nanowire size evolution during the experiments. The present findings are interpreted in terms of Zn vapour pressure changes during carbo-thermal evaporation. PACS 61.46.+w; 68.65.-k; 81.16.Dn  相似文献   

16.
康端  巫翔 《物理学报》2017,66(23):236201-236201
利用第一性原理研究了InOOH在高压下的氢键对称化行为及其对InOOH弹性等性质的影响.结果表明约在18 GPa时InOOH中的氢键发生了对称化转变,导致轴比率b/c对压力的斜率由负值变为正值;压缩弹性常数、非对角弹性常数、体积模量和纵波波速出现异常增加,如体积模量增加了20%—40%.高压下InOOH弹性性质呈现出更加明显的各向异性.常压下InOOH呈现韧性,且伴随着氢键对称化韧性异常增加.对畸变金红石型MOOH(M=Al,In,Ga,Fe,Cr)化合物在高压下的弹性性质转变与氢键性质转变的耦合规律进行了初探.  相似文献   

17.
文玉华  邵桂芳  朱梓忠 《物理学报》2008,57(2):1013-1018
运用分子静力学方法结合量子修正Sutten-Chen多体力场研究了Ni纳米线在平衡状态下的应力分布特征,考虑了三种不同取向的纳米线,即轴线方向分别沿[100],[110]和[111]方向的纳米线.计算的结果表明:由于表面张应力的作用,纳米线在弛豫过程中沿轴线方向长度发生收缩;纳米线从表面向中心区域呈现出由张应力向压应力连续分布的特征.随着纳米线直径的增加,纳米线的表面区域的张应力先上升,然后略有下降,并趋向一个非零的常值;而中心区域的应力则属于压应力,其值随着直径的增加显著地减小,并趋向于零值.无论是轴向 关键词: 纳米线 应力分布 分子静力学  相似文献   

18.
In this paper, we study the tensile behavior of cylindrical rutile TiO2 nanowires, employing molecular dynamics (MD) simulation technique. The third-generation charge optimized many-body (COMB3) has been used for interatomic potential modeling. The influence of temperature and nanowire diameter on Young’s modulus is investigated. Our simulations exhibit the anisotropic behavior of Young’s modulus as a function of diameter for different crystallographic orientations. Although our results are in good accord with the existing results in [1 0 0] direction, Young’s modulus adds up monotonically with increasing the cross-sectional diameter of nanowire in [0 0 1] direction. It is found that Young’s modulus of the nanowires are lower (higher) than the bulk value for [0 0 1] ([1 0 0]) direction. Furthermore, simulation results also indicate that Young’s modulus of rutile TiO2 nanowire increases as a function of temperature for a given diameter, unexpectedly. The obtained results may be useful in the field of nanotechnology for optimizing mechanical performance to gain specific applications.  相似文献   

19.
电化学沉积Fe单晶纳米线生长中的取向控制   总被引:6,自引:0,他引:6       下载免费PDF全文
利用电化学沉积方法,发现了一种能够动态地控制铁纳米线生长方向的沉积方法,利用该方法沉积了包括[110]取向,[200]取向及非晶态三种结构和取向的一维Fe纳米线阵列.对于三种纳米线阵列,测量了它们的磁特性,分析发现具有[200]择优取向纳米线阵列的方形度,各向异性特性和矫顽力都比[110]取向阵列有很大的改善. 关键词: 磁性纳米线 电化学沉积 取向控制  相似文献   

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